SimRNA (c) 2009-2024 Genesilico, ver. 3.33 Replica Exchange Monte Carlo Method is SWITCHED ON 10 replicas were ordered .reading parameteres setting random seed = 1 initiating replica nr: 1 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H13-00737881/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H13-00737881/inputs/seq.fa: 2 curr_seq: _ACACACACACACACACACACA_ curr_seq: _UGUGUGUGUGUGUGUGUGUGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACACACACACACACACACACA chainId: B, chainSeq: UGUGUGUGUGUGUGUGUGUGU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.900 successfully initiated initiating replica nr: 2 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H13-00737881/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H13-00737881/inputs/seq.fa: 2 curr_seq: _ACACACACACACACACACACA_ curr_seq: _UGUGUGUGUGUGUGUGUGUGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACACACACACACACACACACA chainId: B, chainSeq: UGUGUGUGUGUGUGUGUGUGU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.950 successfully initiated initiating replica nr: 3 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H13-00737881/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H13-00737881/inputs/seq.fa: 2 curr_seq: _ACACACACACACACACACACA_ curr_seq: _UGUGUGUGUGUGUGUGUGUGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACACACACACACACACACACA chainId: B, chainSeq: UGUGUGUGUGUGUGUGUGUGU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.000 successfully initiated initiating replica nr: 4 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H13-00737881/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H13-00737881/inputs/seq.fa: 2 curr_seq: _ACACACACACACACACACACA_ curr_seq: _UGUGUGUGUGUGUGUGUGUGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACACACACACACACACACACA chainId: B, chainSeq: UGUGUGUGUGUGUGUGUGUGU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.050 successfully initiated initiating replica nr: 5 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H13-00737881/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H13-00737881/inputs/seq.fa: 2 curr_seq: _ACACACACACACACACACACA_ curr_seq: _UGUGUGUGUGUGUGUGUGUGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACACACACACACACACACACA chainId: B, chainSeq: UGUGUGUGUGUGUGUGUGUGU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.100 successfully initiated initiating replica nr: 6 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H13-00737881/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H13-00737881/inputs/seq.fa: 2 curr_seq: _ACACACACACACACACACACA_ curr_seq: _UGUGUGUGUGUGUGUGUGUGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACACACACACACACACACACA chainId: B, chainSeq: UGUGUGUGUGUGUGUGUGUGU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.150 successfully initiated initiating replica nr: 7 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H13-00737881/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H13-00737881/inputs/seq.fa: 2 curr_seq: _ACACACACACACACACACACA_ curr_seq: _UGUGUGUGUGUGUGUGUGUGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACACACACACACACACACACA chainId: B, chainSeq: UGUGUGUGUGUGUGUGUGUGU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.200 successfully initiated initiating replica nr: 8 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H13-00737881/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H13-00737881/inputs/seq.fa: 2 curr_seq: _ACACACACACACACACACACA_ curr_seq: _UGUGUGUGUGUGUGUGUGUGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACACACACACACACACACACA chainId: B, chainSeq: UGUGUGUGUGUGUGUGUGUGU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.250 successfully initiated initiating replica nr: 9 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H13-00737881/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H13-00737881/inputs/seq.fa: 2 curr_seq: _ACACACACACACACACACACA_ curr_seq: _UGUGUGUGUGUGUGUGUGUGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACACACACACACACACACACA chainId: B, chainSeq: UGUGUGUGUGUGUGUGUGUGU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.300 successfully initiated initiating replica nr: 10 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H13-00737881/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H13-00737881/inputs/seq.fa: 2 curr_seq: _ACACACACACACACACACACA_ curr_seq: _UGUGUGUGUGUGUGUGUGUGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACACACACACACACACACACA chainId: B, chainSeq: UGUGUGUGUGUGUGUGUGUGU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.350 successfully initiated .calculating program compiled for parallel execution of replicas in Replica Exchange MC method program can utilize maximum as many CPU cores as replicas, in this case: 10 ================================== temp. level: 1, replica: 1 ===================================== Write number: 1 Temperature: 0.900000 Total energy: 648.936612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.936612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.248585 (E_RNA) where: Base-Base interactions energy: -7.341 where: short stacking energy: -7.341 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.363 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 648.936612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.936612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.248585 (E_RNA) where: Base-Base interactions energy: -7.341 where: short stacking energy: -7.341 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.363 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 648.936612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.936612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.248585 (E_RNA) where: Base-Base interactions energy: -7.341 where: short stacking energy: -7.341 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.363 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 648.936612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.936612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.248585 (E_RNA) where: Base-Base interactions energy: -7.341 where: short stacking energy: -7.341 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.363 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 648.936612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.936612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.248585 (E_RNA) where: Base-Base interactions energy: -7.341 where: short stacking energy: -7.341 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.363 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 648.936612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.936612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.248585 (E_RNA) where: Base-Base interactions energy: -7.341 where: short stacking energy: -7.341 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.363 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 648.936612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.936612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.248585 (E_RNA) where: Base-Base interactions energy: -7.341 where: short stacking energy: -7.341 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.363 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 648.936612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.936612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.248585 (E_RNA) where: Base-Base interactions energy: -7.341 where: short stacking energy: -7.341 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.363 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 648.936612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.936612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.248585 (E_RNA) where: Base-Base interactions energy: -7.341 where: short stacking energy: -7.341 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.363 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 648.936612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.936612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.248585 (E_RNA) where: Base-Base interactions energy: -7.341 where: short stacking energy: -7.341 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.363 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -361.618842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.618842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.260742 (E_RNA) where: Base-Base interactions energy: -246.431 where: short stacking energy: -104.753 Base-Backbone interact. energy: -0.256 local terms energy: -128.983560 where: bonds (distance) C4'-P energy: -21.988 bonds (distance) P-C4' energy: -29.458 flat angles C4'-P-C4' energy: -22.613 flat angles P-C4'-P energy: -27.357 tors. eta vs tors. theta energy: -27.568 Dist. restrs. and SS energy: 12.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.410 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -345.905497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.905497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.130775 (E_RNA) where: Base-Base interactions energy: -249.119 where: short stacking energy: -99.719 Base-Backbone interact. energy: -0.331 local terms energy: -115.881385 where: bonds (distance) C4'-P energy: -28.097 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -25.359 flat angles P-C4'-P energy: -10.689 tors. eta vs tors. theta energy: -26.862 Dist. restrs. and SS energy: 19.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -417.671079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.671079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.805419 (E_RNA) where: Base-Base interactions energy: -294.122 where: short stacking energy: -109.024 Base-Backbone interact. energy: -0.166 local terms energy: -134.910513 where: bonds (distance) C4'-P energy: -29.805 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -12.312 tors. eta vs tors. theta energy: -32.383 Dist. restrs. and SS energy: 9.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.393 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -314.709239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.709239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.683677 (E_RNA) where: Base-Base interactions energy: -216.938 where: short stacking energy: -78.551 Base-Backbone interact. energy: 1.013 local terms energy: -112.758492 where: bonds (distance) C4'-P energy: -28.530 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -24.404 flat angles P-C4'-P energy: -16.498 tors. eta vs tors. theta energy: -16.085 Dist. restrs. and SS energy: 13.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -289.908136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.908136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.828724 (E_RNA) where: Base-Base interactions energy: -197.553 where: short stacking energy: -77.274 Base-Backbone interact. energy: -0.163 local terms energy: -114.112664 where: bonds (distance) C4'-P energy: -23.111 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -25.162 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -21.892 Dist. restrs. and SS energy: 21.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -320.992842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.992842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.353749 (E_RNA) where: Base-Base interactions energy: -241.526 where: short stacking energy: -93.131 Base-Backbone interact. energy: -2.062 local terms energy: -95.547989 where: bonds (distance) C4'-P energy: -18.242 bonds (distance) P-C4' energy: -23.992 flat angles C4'-P-C4' energy: -18.427 flat angles P-C4'-P energy: -10.132 tors. eta vs tors. theta energy: -24.756 Dist. restrs. and SS energy: 14.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.782 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -251.211462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.211462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.396918 (E_RNA) where: Base-Base interactions energy: -180.104 where: short stacking energy: -54.039 Base-Backbone interact. energy: -1.413 local terms energy: -89.086481 where: bonds (distance) C4'-P energy: -25.437 bonds (distance) P-C4' energy: -22.557 flat angles C4'-P-C4' energy: -19.291 flat angles P-C4'-P energy: -17.120 tors. eta vs tors. theta energy: -4.681 Dist. restrs. and SS energy: 18.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.206 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -234.836389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.836389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.921974 (E_RNA) where: Base-Base interactions energy: -158.711 where: short stacking energy: -59.912 Base-Backbone interact. energy: 1.146 local terms energy: -98.309838 where: bonds (distance) C4'-P energy: -19.952 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -22.631 flat angles P-C4'-P energy: -13.446 tors. eta vs tors. theta energy: -13.784 Dist. restrs. and SS energy: 20.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.953 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -284.661358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.661358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.791987 (E_RNA) where: Base-Base interactions energy: -203.510 where: short stacking energy: -73.827 Base-Backbone interact. energy: -1.941 local terms energy: -106.693818 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -18.835 flat angles P-C4'-P energy: -12.763 tors. eta vs tors. theta energy: -23.197 Dist. restrs. and SS energy: 24.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.353 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -268.735071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.735071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.005784 (E_RNA) where: Base-Base interactions energy: -197.941 where: short stacking energy: -87.300 Base-Backbone interact. energy: -0.776 local terms energy: -86.288852 where: bonds (distance) C4'-P energy: -18.357 bonds (distance) P-C4' energy: -23.282 flat angles C4'-P-C4' energy: -9.398 flat angles P-C4'-P energy: -11.373 tors. eta vs tors. theta energy: -23.880 Dist. restrs. and SS energy: 16.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -394.514635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.514635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.457595 (E_RNA) where: Base-Base interactions energy: -285.849 where: short stacking energy: -118.691 Base-Backbone interact. energy: -0.953 local terms energy: -125.729415 where: bonds (distance) C4'-P energy: -30.322 bonds (distance) P-C4' energy: -32.700 flat angles C4'-P-C4' energy: -21.176 flat angles P-C4'-P energy: -16.517 tors. eta vs tors. theta energy: -25.015 Dist. restrs. and SS energy: 17.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -435.331052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.331052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.727401 (E_RNA) where: Base-Base interactions energy: -313.953 where: short stacking energy: -117.863 Base-Backbone interact. energy: -0.729 local terms energy: -130.127622 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -32.661 flat angles C4'-P-C4' energy: -26.757 flat angles P-C4'-P energy: -14.786 tors. eta vs tors. theta energy: -32.061 Dist. restrs. and SS energy: 7.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.083 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -364.649928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.649928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.840057 (E_RNA) where: Base-Base interactions energy: -265.302 where: short stacking energy: -95.701 Base-Backbone interact. energy: 0.537 local terms energy: -119.089678 where: bonds (distance) C4'-P energy: -26.452 bonds (distance) P-C4' energy: -28.800 flat angles C4'-P-C4' energy: -23.396 flat angles P-C4'-P energy: -14.951 tors. eta vs tors. theta energy: -25.490 Dist. restrs. and SS energy: 17.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.015 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -413.191147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.191147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.074834 (E_RNA) where: Base-Base interactions energy: -296.297 where: short stacking energy: -109.096 Base-Backbone interact. energy: 1.295 local terms energy: -131.072837 where: bonds (distance) C4'-P energy: -25.832 bonds (distance) P-C4' energy: -27.090 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -17.876 tors. eta vs tors. theta energy: -31.035 Dist. restrs. and SS energy: 12.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -367.745570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.745570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.818678 (E_RNA) where: Base-Base interactions energy: -263.996 where: short stacking energy: -93.787 Base-Backbone interact. energy: -0.564 local terms energy: -119.258687 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -24.778 flat angles C4'-P-C4' energy: -28.206 flat angles P-C4'-P energy: -16.032 tors. eta vs tors. theta energy: -26.215 Dist. restrs. and SS energy: 16.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -377.472752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.472752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.311299 (E_RNA) where: Base-Base interactions energy: -265.836 where: short stacking energy: -111.626 Base-Backbone interact. energy: -0.407 local terms energy: -123.068662 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -24.353 flat angles P-C4'-P energy: -14.861 tors. eta vs tors. theta energy: -29.776 Dist. restrs. and SS energy: 11.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -384.377662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.377662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.711776 (E_RNA) where: Base-Base interactions energy: -282.340 where: short stacking energy: -106.233 Base-Backbone interact. energy: -0.138 local terms energy: -110.233754 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -19.032 flat angles C4'-P-C4' energy: -22.923 flat angles P-C4'-P energy: -14.704 tors. eta vs tors. theta energy: -28.959 Dist. restrs. and SS energy: 8.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -329.449784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.449784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.164541 (E_RNA) where: Base-Base interactions energy: -248.627 where: short stacking energy: -108.637 Base-Backbone interact. energy: -0.211 local terms energy: -104.294041 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -24.897 flat angles C4'-P-C4' energy: -20.941 flat angles P-C4'-P energy: -11.077 tors. eta vs tors. theta energy: -26.413 Dist. restrs. and SS energy: 21.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.968 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -335.094099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.094099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.265752 (E_RNA) where: Base-Base interactions energy: -255.305 where: short stacking energy: -91.865 Base-Backbone interact. energy: -0.087 local terms energy: -88.873184 where: bonds (distance) C4'-P energy: -21.542 bonds (distance) P-C4' energy: -7.100 flat angles C4'-P-C4' energy: -20.858 flat angles P-C4'-P energy: -12.710 tors. eta vs tors. theta energy: -26.663 Dist. restrs. and SS energy: 9.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -323.188429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.188429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.037207 (E_RNA) where: Base-Base interactions energy: -245.351 where: short stacking energy: -84.838 Base-Backbone interact. energy: -0.300 local terms energy: -93.663612 where: bonds (distance) C4'-P energy: -13.043 bonds (distance) P-C4' energy: -26.853 flat angles C4'-P-C4' energy: -20.364 flat angles P-C4'-P energy: -12.176 tors. eta vs tors. theta energy: -21.227 Dist. restrs. and SS energy: 15.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -457.511666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.511666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.983941 (E_RNA) where: Base-Base interactions energy: -327.517 where: short stacking energy: -128.751 Base-Backbone interact. energy: -0.379 local terms energy: -139.087740 where: bonds (distance) C4'-P energy: -29.944 bonds (distance) P-C4' energy: -33.090 flat angles C4'-P-C4' energy: -24.220 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -31.521 Dist. restrs. and SS energy: 9.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -400.070128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.070128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.332664 (E_RNA) where: Base-Base interactions energy: -296.166 where: short stacking energy: -112.089 Base-Backbone interact. energy: -0.286 local terms energy: -124.883058 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -31.403 flat angles C4'-P-C4' energy: -26.061 flat angles P-C4'-P energy: -16.251 tors. eta vs tors. theta energy: -25.104 Dist. restrs. and SS energy: 21.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -488.049200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.049200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.542123 (E_RNA) where: Base-Base interactions energy: -363.271 where: short stacking energy: -138.864 Base-Backbone interact. energy: -0.457 local terms energy: -131.849842 where: bonds (distance) C4'-P energy: -30.550 bonds (distance) P-C4' energy: -24.942 flat angles C4'-P-C4' energy: -25.041 flat angles P-C4'-P energy: -13.512 tors. eta vs tors. theta energy: -37.805 Dist. restrs. and SS energy: 7.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -355.517735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.517735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.203322 (E_RNA) where: Base-Base interactions energy: -275.232 where: short stacking energy: -99.446 Base-Backbone interact. energy: 0.298 local terms energy: -97.394999 where: bonds (distance) C4'-P energy: -21.103 bonds (distance) P-C4' energy: -25.635 flat angles C4'-P-C4' energy: -26.400 flat angles P-C4'-P energy: -1.483 tors. eta vs tors. theta energy: -22.775 Dist. restrs. and SS energy: 16.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -415.884922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.884922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.367373 (E_RNA) where: Base-Base interactions energy: -303.371 where: short stacking energy: -113.794 Base-Backbone interact. energy: -0.051 local terms energy: -118.946044 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -29.754 flat angles C4'-P-C4' energy: -23.726 flat angles P-C4'-P energy: -9.977 tors. eta vs tors. theta energy: -29.937 Dist. restrs. and SS energy: 6.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -375.729233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.729233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.021519 (E_RNA) where: Base-Base interactions energy: -274.169 where: short stacking energy: -107.633 Base-Backbone interact. energy: -0.316 local terms energy: -116.521933 where: bonds (distance) C4'-P energy: -19.511 bonds (distance) P-C4' energy: -27.818 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -13.657 tors. eta vs tors. theta energy: -24.216 Dist. restrs. and SS energy: 14.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.985 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -359.086487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.086487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.623443 (E_RNA) where: Base-Base interactions energy: -266.023 where: short stacking energy: -91.978 Base-Backbone interact. energy: -0.845 local terms energy: -113.755959 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -28.581 flat angles C4'-P-C4' energy: -21.690 flat angles P-C4'-P energy: -16.735 tors. eta vs tors. theta energy: -25.098 Dist. restrs. and SS energy: 21.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -404.195395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.195395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.302920 (E_RNA) where: Base-Base interactions energy: -288.701 where: short stacking energy: -107.950 Base-Backbone interact. energy: -1.430 local terms energy: -125.171747 where: bonds (distance) C4'-P energy: -23.889 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -24.861 flat angles P-C4'-P energy: -14.653 tors. eta vs tors. theta energy: -35.843 Dist. restrs. and SS energy: 11.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -336.182531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.182531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.006640 (E_RNA) where: Base-Base interactions energy: -240.723 where: short stacking energy: -81.453 Base-Backbone interact. energy: -0.936 local terms energy: -108.347815 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -24.195 flat angles P-C4'-P energy: -14.084 tors. eta vs tors. theta energy: -16.423 Dist. restrs. and SS energy: 13.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -361.186213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.186213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.394096 (E_RNA) where: Base-Base interactions energy: -271.439 where: short stacking energy: -96.614 Base-Backbone interact. energy: -0.628 local terms energy: -101.326905 where: bonds (distance) C4'-P energy: -20.696 bonds (distance) P-C4' energy: -18.743 flat angles C4'-P-C4' energy: -21.409 flat angles P-C4'-P energy: -11.936 tors. eta vs tors. theta energy: -28.543 Dist. restrs. and SS energy: 12.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -468.850581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.850581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.083848 (E_RNA) where: Base-Base interactions energy: -349.393 where: short stacking energy: -124.064 Base-Backbone interact. energy: -0.912 local terms energy: -126.778289 where: bonds (distance) C4'-P energy: -28.391 bonds (distance) P-C4' energy: -22.462 flat angles C4'-P-C4' energy: -24.494 flat angles P-C4'-P energy: -16.289 tors. eta vs tors. theta energy: -35.142 Dist. restrs. and SS energy: 8.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -499.927926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.927926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.695102 (E_RNA) where: Base-Base interactions energy: -371.872 where: short stacking energy: -150.973 Base-Backbone interact. energy: -0.068 local terms energy: -138.927040 where: bonds (distance) C4'-P energy: -27.662 bonds (distance) P-C4' energy: -29.635 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -11.244 tors. eta vs tors. theta energy: -40.622 Dist. restrs. and SS energy: 10.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -388.687742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.687742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.035792 (E_RNA) where: Base-Base interactions energy: -291.443 where: short stacking energy: -119.653 Base-Backbone interact. energy: -0.413 local terms energy: -117.141876 where: bonds (distance) C4'-P energy: -29.017 bonds (distance) P-C4' energy: -31.873 flat angles C4'-P-C4' energy: -9.534 flat angles P-C4'-P energy: -19.217 tors. eta vs tors. theta energy: -27.501 Dist. restrs. and SS energy: 18.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.962 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -431.860769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.860769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.633288 (E_RNA) where: Base-Base interactions energy: -317.144 where: short stacking energy: -117.174 Base-Backbone interact. energy: -0.350 local terms energy: -126.139403 where: bonds (distance) C4'-P energy: -25.716 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -25.721 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: -29.300 Dist. restrs. and SS energy: 11.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -365.723919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.723919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.659623 (E_RNA) where: Base-Base interactions energy: -259.691 where: short stacking energy: -102.166 Base-Backbone interact. energy: -0.508 local terms energy: -121.460705 where: bonds (distance) C4'-P energy: -26.991 bonds (distance) P-C4' energy: -20.036 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -17.040 tors. eta vs tors. theta energy: -26.996 Dist. restrs. and SS energy: 15.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -385.667006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.667006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.447781 (E_RNA) where: Base-Base interactions energy: -284.424 where: short stacking energy: -113.474 Base-Backbone interact. energy: -0.232 local terms energy: -116.617260 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -24.041 flat angles C4'-P-C4' energy: -28.481 flat angles P-C4'-P energy: -10.864 tors. eta vs tors. theta energy: -30.044 Dist. restrs. and SS energy: 12.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.825 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -396.487602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.487602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.559204 (E_RNA) where: Base-Base interactions energy: -313.210 where: short stacking energy: -116.728 Base-Backbone interact. energy: 1.797 local terms energy: -105.145867 where: bonds (distance) C4'-P energy: -24.539 bonds (distance) P-C4' energy: -13.072 flat angles C4'-P-C4' energy: -24.911 flat angles P-C4'-P energy: -11.981 tors. eta vs tors. theta energy: -30.642 Dist. restrs. and SS energy: 20.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -425.975955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.975955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.660013 (E_RNA) where: Base-Base interactions energy: -330.138 where: short stacking energy: -121.630 Base-Backbone interact. energy: 1.708 local terms energy: -107.230391 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -14.814 flat angles C4'-P-C4' energy: -22.451 flat angles P-C4'-P energy: -14.376 tors. eta vs tors. theta energy: -33.342 Dist. restrs. and SS energy: 9.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -365.290379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.290379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.073898 (E_RNA) where: Base-Base interactions energy: -267.680 where: short stacking energy: -93.222 Base-Backbone interact. energy: -0.278 local terms energy: -109.875728 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -20.150 flat angles C4'-P-C4' energy: -25.353 flat angles P-C4'-P energy: -13.587 tors. eta vs tors. theta energy: -25.646 Dist. restrs. and SS energy: 10.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.760 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -421.503360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.503360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.217509 (E_RNA) where: Base-Base interactions energy: -312.290 where: short stacking energy: -112.903 Base-Backbone interact. energy: 4.762 local terms energy: -118.688876 where: bonds (distance) C4'-P energy: -21.006 bonds (distance) P-C4' energy: -26.787 flat angles C4'-P-C4' energy: -23.179 flat angles P-C4'-P energy: -16.810 tors. eta vs tors. theta energy: -30.907 Dist. restrs. and SS energy: 4.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -510.808452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.808452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.443179 (E_RNA) where: Base-Base interactions energy: -368.227 where: short stacking energy: -143.993 Base-Backbone interact. energy: -0.352 local terms energy: -148.864013 where: bonds (distance) C4'-P energy: -29.853 bonds (distance) P-C4' energy: -30.376 flat angles C4'-P-C4' energy: -28.321 flat angles P-C4'-P energy: -18.036 tors. eta vs tors. theta energy: -42.278 Dist. restrs. and SS energy: 6.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -452.914612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.914612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.471729 (E_RNA) where: Base-Base interactions energy: -328.210 where: short stacking energy: -120.365 Base-Backbone interact. energy: -0.535 local terms energy: -130.726272 where: bonds (distance) C4'-P energy: -26.697 bonds (distance) P-C4' energy: -27.383 flat angles C4'-P-C4' energy: -24.424 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -30.466 Dist. restrs. and SS energy: 6.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -446.150670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.150670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.541382 (E_RNA) where: Base-Base interactions energy: -323.905 where: short stacking energy: -126.988 Base-Backbone interact. energy: -1.100 local terms energy: -130.535689 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -21.486 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -34.721 Dist. restrs. and SS energy: 9.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -385.714440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.714440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.216977 (E_RNA) where: Base-Base interactions energy: -287.941 where: short stacking energy: -108.525 Base-Backbone interact. energy: -1.166 local terms energy: -116.821817 where: bonds (distance) C4'-P energy: -13.759 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -26.963 flat angles P-C4'-P energy: -19.566 tors. eta vs tors. theta energy: -27.246 Dist. restrs. and SS energy: 18.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.712 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -409.588621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.588621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.093047 (E_RNA) where: Base-Base interactions energy: -316.100 where: short stacking energy: -121.438 Base-Backbone interact. energy: 1.021 local terms energy: -109.014686 where: bonds (distance) C4'-P energy: -17.169 bonds (distance) P-C4' energy: -26.711 flat angles C4'-P-C4' energy: -22.343 flat angles P-C4'-P energy: -16.960 tors. eta vs tors. theta energy: -25.831 Dist. restrs. and SS energy: 14.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -403.967760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.967760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.018937 (E_RNA) where: Base-Base interactions energy: -298.904 where: short stacking energy: -122.943 Base-Backbone interact. energy: -0.191 local terms energy: -120.923201 where: bonds (distance) C4'-P energy: -20.692 bonds (distance) P-C4' energy: -28.216 flat angles C4'-P-C4' energy: -27.075 flat angles P-C4'-P energy: -14.390 tors. eta vs tors. theta energy: -30.551 Dist. restrs. and SS energy: 16.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -437.734643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.734643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.098101 (E_RNA) where: Base-Base interactions energy: -315.669 where: short stacking energy: -132.599 Base-Backbone interact. energy: -0.396 local terms energy: -134.033274 where: bonds (distance) C4'-P energy: -29.076 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -20.135 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -38.449 Dist. restrs. and SS energy: 12.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -383.963758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.963758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.639037 (E_RNA) where: Base-Base interactions energy: -284.492 where: short stacking energy: -104.457 Base-Backbone interact. energy: -0.297 local terms energy: -118.850159 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -21.925 flat angles C4'-P-C4' energy: -26.606 flat angles P-C4'-P energy: -17.706 tors. eta vs tors. theta energy: -27.373 Dist. restrs. and SS energy: 19.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -446.732298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.732298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.469740 (E_RNA) where: Base-Base interactions energy: -328.235 where: short stacking energy: -123.655 Base-Backbone interact. energy: -0.027 local terms energy: -123.207695 where: bonds (distance) C4'-P energy: -16.749 bonds (distance) P-C4' energy: -25.234 flat angles C4'-P-C4' energy: -27.641 flat angles P-C4'-P energy: -15.287 tors. eta vs tors. theta energy: -38.296 Dist. restrs. and SS energy: 4.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -383.172788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.172788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.975263 (E_RNA) where: Base-Base interactions energy: -281.591 where: short stacking energy: -112.728 Base-Backbone interact. energy: -0.831 local terms energy: -119.552893 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -25.088 flat angles C4'-P-C4' energy: -24.219 flat angles P-C4'-P energy: -13.697 tors. eta vs tors. theta energy: -31.288 Dist. restrs. and SS energy: 18.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -524.269074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.269074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.243433 (E_RNA) where: Base-Base interactions energy: -385.617 where: short stacking energy: -153.395 Base-Backbone interact. energy: -0.095 local terms energy: -143.531302 where: bonds (distance) C4'-P energy: -28.104 bonds (distance) P-C4' energy: -29.637 flat angles C4'-P-C4' energy: -25.711 flat angles P-C4'-P energy: -20.204 tors. eta vs tors. theta energy: -39.875 Dist. restrs. and SS energy: 4.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -466.999949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.999949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.671517 (E_RNA) where: Base-Base interactions energy: -351.085 where: short stacking energy: -139.850 Base-Backbone interact. energy: 1.289 local terms energy: -134.874903 where: bonds (distance) C4'-P energy: -27.033 bonds (distance) P-C4' energy: -22.822 flat angles C4'-P-C4' energy: -30.075 flat angles P-C4'-P energy: -18.121 tors. eta vs tors. theta energy: -36.825 Dist. restrs. and SS energy: 17.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -472.057854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.057854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.452897 (E_RNA) where: Base-Base interactions energy: -340.418 where: short stacking energy: -135.310 Base-Backbone interact. energy: 2.058 local terms energy: -146.092831 where: bonds (distance) C4'-P energy: -29.286 bonds (distance) P-C4' energy: -27.412 flat angles C4'-P-C4' energy: -34.398 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -33.830 Dist. restrs. and SS energy: 12.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -401.686023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.686023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.750576 (E_RNA) where: Base-Base interactions energy: -293.537 where: short stacking energy: -112.418 Base-Backbone interact. energy: -0.097 local terms energy: -119.116750 where: bonds (distance) C4'-P energy: -21.918 bonds (distance) P-C4' energy: -27.203 flat angles C4'-P-C4' energy: -32.578 flat angles P-C4'-P energy: -13.023 tors. eta vs tors. theta energy: -24.395 Dist. restrs. and SS energy: 11.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -386.235795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.235795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.835743 (E_RNA) where: Base-Base interactions energy: -282.162 where: short stacking energy: -113.739 Base-Backbone interact. energy: -0.722 local terms energy: -122.951374 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -21.328 flat angles C4'-P-C4' energy: -27.809 flat angles P-C4'-P energy: -12.904 tors. eta vs tors. theta energy: -35.007 Dist. restrs. and SS energy: 19.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -464.011618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.011618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.383214 (E_RNA) where: Base-Base interactions energy: -343.766 where: short stacking energy: -131.123 Base-Backbone interact. energy: -0.173 local terms energy: -131.444472 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -14.870 tors. eta vs tors. theta energy: -38.459 Dist. restrs. and SS energy: 11.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -405.189739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.189739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.226487 (E_RNA) where: Base-Base interactions energy: -300.573 where: short stacking energy: -111.124 Base-Backbone interact. energy: -0.201 local terms energy: -118.451982 where: bonds (distance) C4'-P energy: -18.490 bonds (distance) P-C4' energy: -29.117 flat angles C4'-P-C4' energy: -25.724 flat angles P-C4'-P energy: -14.643 tors. eta vs tors. theta energy: -30.478 Dist. restrs. and SS energy: 14.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -459.754992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.754992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.992984 (E_RNA) where: Base-Base interactions energy: -350.523 where: short stacking energy: -134.126 Base-Backbone interact. energy: -0.779 local terms energy: -114.691015 where: bonds (distance) C4'-P energy: -19.259 bonds (distance) P-C4' energy: -22.754 flat angles C4'-P-C4' energy: -20.199 flat angles P-C4'-P energy: -16.992 tors. eta vs tors. theta energy: -35.486 Dist. restrs. and SS energy: 6.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -403.703256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.703256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.632104 (E_RNA) where: Base-Base interactions energy: -314.584 where: short stacking energy: -122.945 Base-Backbone interact. energy: -0.080 local terms energy: -107.968023 where: bonds (distance) C4'-P energy: -10.254 bonds (distance) P-C4' energy: -21.034 flat angles C4'-P-C4' energy: -26.286 flat angles P-C4'-P energy: -19.767 tors. eta vs tors. theta energy: -30.627 Dist. restrs. and SS energy: 18.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -386.506850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.506850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.440662 (E_RNA) where: Base-Base interactions energy: -274.818 where: short stacking energy: -104.599 Base-Backbone interact. energy: -0.028 local terms energy: -120.594833 where: bonds (distance) C4'-P energy: -20.432 bonds (distance) P-C4' energy: -21.938 flat angles C4'-P-C4' energy: -28.347 flat angles P-C4'-P energy: -18.494 tors. eta vs tors. theta energy: -31.385 Dist. restrs. and SS energy: 8.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -541.273547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.273547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.959726 (E_RNA) where: Base-Base interactions energy: -394.460 where: short stacking energy: -155.170 Base-Backbone interact. energy: -0.613 local terms energy: -149.886485 where: bonds (distance) C4'-P energy: -30.204 bonds (distance) P-C4' energy: -29.457 flat angles C4'-P-C4' energy: -28.795 flat angles P-C4'-P energy: -23.226 tors. eta vs tors. theta energy: -38.204 Dist. restrs. and SS energy: 3.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -462.021662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.021662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.717634 (E_RNA) where: Base-Base interactions energy: -337.886 where: short stacking energy: -131.098 Base-Backbone interact. energy: -0.769 local terms energy: -134.309718 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -22.276 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -36.707 Dist. restrs. and SS energy: 10.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -469.958752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.958752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.114103 (E_RNA) where: Base-Base interactions energy: -347.699 where: short stacking energy: -133.097 Base-Backbone interact. energy: -0.821 local terms energy: -129.594318 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -22.654 flat angles C4'-P-C4' energy: -23.706 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -34.304 Dist. restrs. and SS energy: 8.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -424.290461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.290461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.260497 (E_RNA) where: Base-Base interactions energy: -313.447 where: short stacking energy: -121.226 Base-Backbone interact. energy: -0.696 local terms energy: -122.117746 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -24.419 flat angles C4'-P-C4' energy: -27.164 flat angles P-C4'-P energy: -19.154 tors. eta vs tors. theta energy: -29.816 Dist. restrs. and SS energy: 11.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -458.758005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.758005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.891540 (E_RNA) where: Base-Base interactions energy: -330.097 where: short stacking energy: -138.627 Base-Backbone interact. energy: -0.480 local terms energy: -137.314465 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -31.873 flat angles C4'-P-C4' energy: -27.048 flat angles P-C4'-P energy: -15.752 tors. eta vs tors. theta energy: -37.762 Dist. restrs. and SS energy: 9.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -386.487765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.487765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.602543 (E_RNA) where: Base-Base interactions energy: -292.546 where: short stacking energy: -107.173 Base-Backbone interact. energy: -0.885 local terms energy: -112.171601 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -22.445 flat angles P-C4'-P energy: -15.111 tors. eta vs tors. theta energy: -27.082 Dist. restrs. and SS energy: 19.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -488.286123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.286123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.222264 (E_RNA) where: Base-Base interactions energy: -360.801 where: short stacking energy: -135.124 Base-Backbone interact. energy: -0.607 local terms energy: -128.814699 where: bonds (distance) C4'-P energy: -16.145 bonds (distance) P-C4' energy: -28.709 flat angles C4'-P-C4' energy: -29.576 flat angles P-C4'-P energy: -16.744 tors. eta vs tors. theta energy: -37.640 Dist. restrs. and SS energy: 1.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -391.084815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.084815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.793303 (E_RNA) where: Base-Base interactions energy: -305.962 where: short stacking energy: -117.909 Base-Backbone interact. energy: -0.146 local terms energy: -96.684991 where: bonds (distance) C4'-P energy: -16.148 bonds (distance) P-C4' energy: -16.654 flat angles C4'-P-C4' energy: -24.149 flat angles P-C4'-P energy: -16.938 tors. eta vs tors. theta energy: -22.796 Dist. restrs. and SS energy: 11.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -384.672991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.672991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.964849 (E_RNA) where: Base-Base interactions energy: -281.420 where: short stacking energy: -111.593 Base-Backbone interact. energy: 0.207 local terms energy: -118.752075 where: bonds (distance) C4'-P energy: -27.136 bonds (distance) P-C4' energy: -17.371 flat angles C4'-P-C4' energy: -24.561 flat angles P-C4'-P energy: -19.890 tors. eta vs tors. theta energy: -29.794 Dist. restrs. and SS energy: 15.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -399.045651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.045651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.102882 (E_RNA) where: Base-Base interactions energy: -302.040 where: short stacking energy: -118.060 Base-Backbone interact. energy: -0.313 local terms energy: -114.749024 where: bonds (distance) C4'-P energy: -20.183 bonds (distance) P-C4' energy: -25.058 flat angles C4'-P-C4' energy: -16.360 flat angles P-C4'-P energy: -22.139 tors. eta vs tors. theta energy: -31.009 Dist. restrs. and SS energy: 18.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -533.037952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.037952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.582710 (E_RNA) where: Base-Base interactions energy: -393.480 where: short stacking energy: -148.502 Base-Backbone interact. energy: -0.273 local terms energy: -142.829477 where: bonds (distance) C4'-P energy: -30.562 bonds (distance) P-C4' energy: -28.283 flat angles C4'-P-C4' energy: -27.133 flat angles P-C4'-P energy: -18.960 tors. eta vs tors. theta energy: -37.892 Dist. restrs. and SS energy: 3.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -491.008108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.008108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.904452 (E_RNA) where: Base-Base interactions energy: -361.651 where: short stacking energy: -144.067 Base-Backbone interact. energy: 0.953 local terms energy: -143.206534 where: bonds (distance) C4'-P energy: -28.453 bonds (distance) P-C4' energy: -26.877 flat angles C4'-P-C4' energy: -25.469 flat angles P-C4'-P energy: -20.850 tors. eta vs tors. theta energy: -41.558 Dist. restrs. and SS energy: 12.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -465.854629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.854629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.428366 (E_RNA) where: Base-Base interactions energy: -337.805 where: short stacking energy: -128.388 Base-Backbone interact. energy: -0.688 local terms energy: -135.934736 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -26.771 flat angles C4'-P-C4' energy: -28.531 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -33.181 Dist. restrs. and SS energy: 8.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -472.196516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.196516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.681913 (E_RNA) where: Base-Base interactions energy: -357.475 where: short stacking energy: -136.220 Base-Backbone interact. energy: -0.524 local terms energy: -126.683126 where: bonds (distance) C4'-P energy: -18.977 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -25.878 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -38.866 Dist. restrs. and SS energy: 12.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -403.560291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.560291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.487394 (E_RNA) where: Base-Base interactions energy: -283.139 where: short stacking energy: -107.202 Base-Backbone interact. energy: -0.466 local terms energy: -130.882022 where: bonds (distance) C4'-P energy: -24.179 bonds (distance) P-C4' energy: -30.472 flat angles C4'-P-C4' energy: -29.959 flat angles P-C4'-P energy: -18.972 tors. eta vs tors. theta energy: -27.300 Dist. restrs. and SS energy: 10.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -496.669255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.669255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.576188 (E_RNA) where: Base-Base interactions energy: -360.414 where: short stacking energy: -135.981 Base-Backbone interact. energy: 1.155 local terms energy: -142.317857 where: bonds (distance) C4'-P energy: -30.986 bonds (distance) P-C4' energy: -26.467 flat angles C4'-P-C4' energy: -27.919 flat angles P-C4'-P energy: -19.364 tors. eta vs tors. theta energy: -37.581 Dist. restrs. and SS energy: 4.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -416.099119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.099119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.085104 (E_RNA) where: Base-Base interactions energy: -310.957 where: short stacking energy: -115.107 Base-Backbone interact. energy: -1.491 local terms energy: -116.636447 where: bonds (distance) C4'-P energy: -21.845 bonds (distance) P-C4' energy: -18.225 flat angles C4'-P-C4' energy: -24.198 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -30.891 Dist. restrs. and SS energy: 12.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -418.745330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.745330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.738800 (E_RNA) where: Base-Base interactions energy: -297.061 where: short stacking energy: -120.395 Base-Backbone interact. energy: -0.481 local terms energy: -129.195953 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -31.391 flat angles C4'-P-C4' energy: -22.533 flat angles P-C4'-P energy: -17.508 tors. eta vs tors. theta energy: -33.372 Dist. restrs. and SS energy: 7.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -400.503457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.503457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.626978 (E_RNA) where: Base-Base interactions energy: -294.309 where: short stacking energy: -116.022 Base-Backbone interact. energy: 0.516 local terms energy: -121.833766 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -24.155 flat angles C4'-P-C4' energy: -26.482 flat angles P-C4'-P energy: -10.726 tors. eta vs tors. theta energy: -35.764 Dist. restrs. and SS energy: 15.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -405.153424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.153424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.038846 (E_RNA) where: Base-Base interactions energy: -311.506 where: short stacking energy: -112.874 Base-Backbone interact. energy: -0.242 local terms energy: -111.290241 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -23.766 flat angles C4'-P-C4' energy: -14.075 flat angles P-C4'-P energy: -18.213 tors. eta vs tors. theta energy: -31.582 Dist. restrs. and SS energy: 17.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -485.384643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.384643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.948881 (E_RNA) where: Base-Base interactions energy: -352.581 where: short stacking energy: -133.678 Base-Backbone interact. energy: -1.440 local terms energy: -143.928409 where: bonds (distance) C4'-P energy: -28.765 bonds (distance) P-C4' energy: -26.851 flat angles C4'-P-C4' energy: -32.163 flat angles P-C4'-P energy: -18.091 tors. eta vs tors. theta energy: -38.058 Dist. restrs. and SS energy: 12.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -523.031654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.031654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.283698 (E_RNA) where: Base-Base interactions energy: -380.857 where: short stacking energy: -139.981 Base-Backbone interact. energy: -0.383 local terms energy: -144.043873 where: bonds (distance) C4'-P energy: -27.404 bonds (distance) P-C4' energy: -31.818 flat angles C4'-P-C4' energy: -22.380 flat angles P-C4'-P energy: -24.207 tors. eta vs tors. theta energy: -38.235 Dist. restrs. and SS energy: 2.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -503.201529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.201529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.720242 (E_RNA) where: Base-Base interactions energy: -365.565 where: short stacking energy: -138.528 Base-Backbone interact. energy: -0.885 local terms energy: -143.270593 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -41.137 Dist. restrs. and SS energy: 6.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -446.931022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.931022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.727400 (E_RNA) where: Base-Base interactions energy: -322.513 where: short stacking energy: -116.857 Base-Backbone interact. energy: -0.619 local terms energy: -131.594908 where: bonds (distance) C4'-P energy: -26.167 bonds (distance) P-C4' energy: -28.175 flat angles C4'-P-C4' energy: -24.080 flat angles P-C4'-P energy: -19.335 tors. eta vs tors. theta energy: -33.838 Dist. restrs. and SS energy: 7.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -507.851340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.851340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.503038 (E_RNA) where: Base-Base interactions energy: -375.900 where: short stacking energy: -147.920 Base-Backbone interact. energy: -0.563 local terms energy: -135.040503 where: bonds (distance) C4'-P energy: -23.048 bonds (distance) P-C4' energy: -29.208 flat angles C4'-P-C4' energy: -24.542 flat angles P-C4'-P energy: -20.609 tors. eta vs tors. theta energy: -37.634 Dist. restrs. and SS energy: 3.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -398.133477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.133477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.812234 (E_RNA) where: Base-Base interactions energy: -306.627 where: short stacking energy: -116.007 Base-Backbone interact. energy: 0.433 local terms energy: -107.618233 where: bonds (distance) C4'-P energy: -15.097 bonds (distance) P-C4' energy: -30.381 flat angles C4'-P-C4' energy: -24.638 flat angles P-C4'-P energy: -10.703 tors. eta vs tors. theta energy: -26.798 Dist. restrs. and SS energy: 15.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -434.070221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.070221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.734683 (E_RNA) where: Base-Base interactions energy: -317.344 where: short stacking energy: -126.694 Base-Backbone interact. energy: 1.617 local terms energy: -134.008320 where: bonds (distance) C4'-P energy: -15.401 bonds (distance) P-C4' energy: -33.510 flat angles C4'-P-C4' energy: -29.070 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -35.078 Dist. restrs. and SS energy: 15.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -438.588706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.588706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.618839 (E_RNA) where: Base-Base interactions energy: -323.647 where: short stacking energy: -130.194 Base-Backbone interact. energy: -1.115 local terms energy: -127.856832 where: bonds (distance) C4'-P energy: -21.831 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -23.151 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -36.938 Dist. restrs. and SS energy: 14.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -425.833676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.833676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.242908 (E_RNA) where: Base-Base interactions energy: -314.135 where: short stacking energy: -123.713 Base-Backbone interact. energy: 2.118 local terms energy: -136.226043 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -28.008 flat angles C4'-P-C4' energy: -30.678 flat angles P-C4'-P energy: -15.789 tors. eta vs tors. theta energy: -36.320 Dist. restrs. and SS energy: 22.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -416.539761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.539761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.904786 (E_RNA) where: Base-Base interactions energy: -319.362 where: short stacking energy: -120.030 Base-Backbone interact. energy: -0.191 local terms energy: -103.350890 where: bonds (distance) C4'-P energy: -15.459 bonds (distance) P-C4' energy: -15.656 flat angles C4'-P-C4' energy: -27.565 flat angles P-C4'-P energy: -13.998 tors. eta vs tors. theta energy: -30.673 Dist. restrs. and SS energy: 6.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -506.441246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.441246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.584804 (E_RNA) where: Base-Base interactions energy: -369.614 where: short stacking energy: -136.617 Base-Backbone interact. energy: -1.307 local terms energy: -143.663930 where: bonds (distance) C4'-P energy: -25.882 bonds (distance) P-C4' energy: -30.878 flat angles C4'-P-C4' energy: -28.995 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -35.160 Dist. restrs. and SS energy: 8.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -518.418962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.418962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.638235 (E_RNA) where: Base-Base interactions energy: -379.936 where: short stacking energy: -145.827 Base-Backbone interact. energy: -0.157 local terms energy: -143.545613 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -31.385 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -38.999 Dist. restrs. and SS energy: 5.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -492.146041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.146041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.592513 (E_RNA) where: Base-Base interactions energy: -359.631 where: short stacking energy: -133.153 Base-Backbone interact. energy: -0.860 local terms energy: -137.101478 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -27.766 flat angles P-C4'-P energy: -17.908 tors. eta vs tors. theta energy: -41.140 Dist. restrs. and SS energy: 5.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -499.145604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.145604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.605568 (E_RNA) where: Base-Base interactions energy: -362.787 where: short stacking energy: -140.725 Base-Backbone interact. energy: -0.018 local terms energy: -141.800922 where: bonds (distance) C4'-P energy: -22.077 bonds (distance) P-C4' energy: -29.762 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -39.436 Dist. restrs. and SS energy: 5.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -462.337533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.337533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.460885 (E_RNA) where: Base-Base interactions energy: -337.741 where: short stacking energy: -126.516 Base-Backbone interact. energy: -1.159 local terms energy: -130.561180 where: bonds (distance) C4'-P energy: -20.590 bonds (distance) P-C4' energy: -25.372 flat angles C4'-P-C4' energy: -28.751 flat angles P-C4'-P energy: -18.660 tors. eta vs tors. theta energy: -37.188 Dist. restrs. and SS energy: 7.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -473.558581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.558581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.825760 (E_RNA) where: Base-Base interactions energy: -354.634 where: short stacking energy: -135.739 Base-Backbone interact. energy: 3.978 local terms energy: -137.169534 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -28.179 flat angles C4'-P-C4' energy: -32.701 flat angles P-C4'-P energy: -16.687 tors. eta vs tors. theta energy: -34.693 Dist. restrs. and SS energy: 14.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -398.137403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.137403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.863627 (E_RNA) where: Base-Base interactions energy: -302.620 where: short stacking energy: -111.029 Base-Backbone interact. energy: -0.409 local terms energy: -106.834408 where: bonds (distance) C4'-P energy: -20.153 bonds (distance) P-C4' energy: -21.241 flat angles C4'-P-C4' energy: -17.680 flat angles P-C4'-P energy: -17.556 tors. eta vs tors. theta energy: -30.205 Dist. restrs. and SS energy: 11.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -484.282798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.282798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.660824 (E_RNA) where: Base-Base interactions energy: -368.434 where: short stacking energy: -142.619 Base-Backbone interact. energy: -0.026 local terms energy: -124.200620 where: bonds (distance) C4'-P energy: -18.434 bonds (distance) P-C4' energy: -19.676 flat angles C4'-P-C4' energy: -29.555 flat angles P-C4'-P energy: -15.982 tors. eta vs tors. theta energy: -40.554 Dist. restrs. and SS energy: 8.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -388.712097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.712097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.938092 (E_RNA) where: Base-Base interactions energy: -286.446 where: short stacking energy: -119.646 Base-Backbone interact. energy: -0.462 local terms energy: -125.029646 where: bonds (distance) C4'-P energy: -20.645 bonds (distance) P-C4' energy: -30.025 flat angles C4'-P-C4' energy: -25.722 flat angles P-C4'-P energy: -15.021 tors. eta vs tors. theta energy: -33.617 Dist. restrs. and SS energy: 23.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -406.440143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.440143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.178006 (E_RNA) where: Base-Base interactions energy: -314.844 where: short stacking energy: -117.025 Base-Backbone interact. energy: -0.331 local terms energy: -100.002443 where: bonds (distance) C4'-P energy: -11.932 bonds (distance) P-C4' energy: -20.111 flat angles C4'-P-C4' energy: -24.753 flat angles P-C4'-P energy: -13.920 tors. eta vs tors. theta energy: -29.286 Dist. restrs. and SS energy: 8.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -512.161909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.161909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.784558 (E_RNA) where: Base-Base interactions energy: -374.817 where: short stacking energy: -150.713 Base-Backbone interact. energy: 1.044 local terms energy: -147.011663 where: bonds (distance) C4'-P energy: -27.571 bonds (distance) P-C4' energy: -28.708 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -20.013 tors. eta vs tors. theta energy: -39.688 Dist. restrs. and SS energy: 8.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -496.678939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.678939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.365102 (E_RNA) where: Base-Base interactions energy: -363.371 where: short stacking energy: -132.441 Base-Backbone interact. energy: -1.904 local terms energy: -138.090059 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -31.815 flat angles C4'-P-C4' energy: -25.705 flat angles P-C4'-P energy: -22.323 tors. eta vs tors. theta energy: -35.258 Dist. restrs. and SS energy: 6.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -523.572489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.572489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.229865 (E_RNA) where: Base-Base interactions energy: -374.778 where: short stacking energy: -145.266 Base-Backbone interact. energy: 0.860 local terms energy: -154.311867 where: bonds (distance) C4'-P energy: -29.223 bonds (distance) P-C4' energy: -31.879 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -39.174 Dist. restrs. and SS energy: 4.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -492.260195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.260195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.663697 (E_RNA) where: Base-Base interactions energy: -370.933 where: short stacking energy: -138.962 Base-Backbone interact. energy: -0.713 local terms energy: -131.017484 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -22.916 flat angles C4'-P-C4' energy: -22.269 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: -38.294 Dist. restrs. and SS energy: 10.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -486.380099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.380099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.626314 (E_RNA) where: Base-Base interactions energy: -367.545 where: short stacking energy: -143.934 Base-Backbone interact. energy: -0.855 local terms energy: -128.227109 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -27.015 flat angles C4'-P-C4' energy: -19.891 flat angles P-C4'-P energy: -21.426 tors. eta vs tors. theta energy: -38.333 Dist. restrs. and SS energy: 10.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -489.942755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.942755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.871664 (E_RNA) where: Base-Base interactions energy: -365.477 where: short stacking energy: -144.104 Base-Backbone interact. energy: -1.605 local terms energy: -129.790131 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -26.061 flat angles C4'-P-C4' energy: -26.379 flat angles P-C4'-P energy: -18.375 tors. eta vs tors. theta energy: -34.964 Dist. restrs. and SS energy: 6.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -481.001731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.001731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.936351 (E_RNA) where: Base-Base interactions energy: -356.665 where: short stacking energy: -134.555 Base-Backbone interact. energy: -1.285 local terms energy: -133.985982 where: bonds (distance) C4'-P energy: -28.080 bonds (distance) P-C4' energy: -21.054 flat angles C4'-P-C4' energy: -30.428 flat angles P-C4'-P energy: -11.294 tors. eta vs tors. theta energy: -43.131 Dist. restrs. and SS energy: 10.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -395.276018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.276018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.302883 (E_RNA) where: Base-Base interactions energy: -290.922 where: short stacking energy: -110.110 Base-Backbone interact. energy: 0.270 local terms energy: -120.651061 where: bonds (distance) C4'-P energy: -30.578 bonds (distance) P-C4' energy: -21.024 flat angles C4'-P-C4' energy: -22.626 flat angles P-C4'-P energy: -18.585 tors. eta vs tors. theta energy: -27.838 Dist. restrs. and SS energy: 16.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -416.485464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.485464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.379180 (E_RNA) where: Base-Base interactions energy: -301.027 where: short stacking energy: -114.488 Base-Backbone interact. energy: -0.932 local terms energy: -122.582531 where: bonds (distance) C4'-P energy: -27.386 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -18.017 flat angles P-C4'-P energy: -20.231 tors. eta vs tors. theta energy: -29.581 Dist. restrs. and SS energy: 7.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -398.281291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.281291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.941273 (E_RNA) where: Base-Base interactions energy: -301.749 where: short stacking energy: -124.564 Base-Backbone interact. energy: 0.794 local terms energy: -124.986147 where: bonds (distance) C4'-P energy: -22.370 bonds (distance) P-C4' energy: -28.073 flat angles C4'-P-C4' energy: -23.872 flat angles P-C4'-P energy: -11.883 tors. eta vs tors. theta energy: -38.788 Dist. restrs. and SS energy: 27.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -514.284939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.284939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.007465 (E_RNA) where: Base-Base interactions energy: -379.144 where: short stacking energy: -148.168 Base-Backbone interact. energy: -0.257 local terms energy: -138.606564 where: bonds (distance) C4'-P energy: -22.454 bonds (distance) P-C4' energy: -30.936 flat angles C4'-P-C4' energy: -21.658 flat angles P-C4'-P energy: -25.972 tors. eta vs tors. theta energy: -37.586 Dist. restrs. and SS energy: 3.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -531.707734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.707734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.772237 (E_RNA) where: Base-Base interactions energy: -385.244 where: short stacking energy: -149.040 Base-Backbone interact. energy: -0.102 local terms energy: -148.426465 where: bonds (distance) C4'-P energy: -29.752 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -34.070 flat angles P-C4'-P energy: -19.052 tors. eta vs tors. theta energy: -39.153 Dist. restrs. and SS energy: 2.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -485.819902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.819902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.802865 (E_RNA) where: Base-Base interactions energy: -361.731 where: short stacking energy: -136.620 Base-Backbone interact. energy: -0.412 local terms energy: -129.659747 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -22.689 flat angles C4'-P-C4' energy: -29.525 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -30.412 Dist. restrs. and SS energy: 5.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -497.619504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.619504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.984526 (E_RNA) where: Base-Base interactions energy: -378.649 where: short stacking energy: -138.987 Base-Backbone interact. energy: -0.396 local terms energy: -123.939559 where: bonds (distance) C4'-P energy: -23.247 bonds (distance) P-C4' energy: -24.278 flat angles C4'-P-C4' energy: -22.724 flat angles P-C4'-P energy: -16.710 tors. eta vs tors. theta energy: -36.979 Dist. restrs. and SS energy: 5.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -495.044387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.044387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.495444 (E_RNA) where: Base-Base interactions energy: -373.617 where: short stacking energy: -146.343 Base-Backbone interact. energy: 0.224 local terms energy: -135.102199 where: bonds (distance) C4'-P energy: -28.272 bonds (distance) P-C4' energy: -18.790 flat angles C4'-P-C4' energy: -28.870 flat angles P-C4'-P energy: -19.292 tors. eta vs tors. theta energy: -39.878 Dist. restrs. and SS energy: 13.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -474.595168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.595168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.993007 (E_RNA) where: Base-Base interactions energy: -344.804 where: short stacking energy: -130.679 Base-Backbone interact. energy: -1.660 local terms energy: -133.529194 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -17.840 flat angles C4'-P-C4' energy: -29.221 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -38.193 Dist. restrs. and SS energy: 5.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -481.138362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.138362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.441724 (E_RNA) where: Base-Base interactions energy: -355.887 where: short stacking energy: -134.764 Base-Backbone interact. energy: -0.066 local terms energy: -135.488048 where: bonds (distance) C4'-P energy: -19.954 bonds (distance) P-C4' energy: -29.456 flat angles C4'-P-C4' energy: -29.379 flat angles P-C4'-P energy: -16.414 tors. eta vs tors. theta energy: -40.285 Dist. restrs. and SS energy: 10.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -451.332025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.332025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.450616 (E_RNA) where: Base-Base interactions energy: -333.962 where: short stacking energy: -124.120 Base-Backbone interact. energy: 2.486 local terms energy: -123.973877 where: bonds (distance) C4'-P energy: -29.300 bonds (distance) P-C4' energy: -24.302 flat angles C4'-P-C4' energy: -23.575 flat angles P-C4'-P energy: -8.765 tors. eta vs tors. theta energy: -38.033 Dist. restrs. and SS energy: 4.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -401.642377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.642377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.146720 (E_RNA) where: Base-Base interactions energy: -290.833 where: short stacking energy: -106.179 Base-Backbone interact. energy: -0.902 local terms energy: -121.466878 where: bonds (distance) C4'-P energy: -22.235 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -23.645 flat angles P-C4'-P energy: -16.570 tors. eta vs tors. theta energy: -33.334 Dist. restrs. and SS energy: 10.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.055 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -407.961414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.961414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.809390 (E_RNA) where: Base-Base interactions energy: -312.988 where: short stacking energy: -119.353 Base-Backbone interact. energy: -1.258 local terms energy: -117.563021 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -25.373 flat angles C4'-P-C4' energy: -24.252 flat angles P-C4'-P energy: -12.916 tors. eta vs tors. theta energy: -31.565 Dist. restrs. and SS energy: 23.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -541.811888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.811888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.893573 (E_RNA) where: Base-Base interactions energy: -402.516 where: short stacking energy: -154.927 Base-Backbone interact. energy: -0.180 local terms energy: -140.197556 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -22.125 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -38.558 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -524.364593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.364593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.757706 (E_RNA) where: Base-Base interactions energy: -390.046 where: short stacking energy: -149.521 Base-Backbone interact. energy: -0.548 local terms energy: -137.163764 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -25.866 flat angles C4'-P-C4' energy: -26.871 flat angles P-C4'-P energy: -25.118 tors. eta vs tors. theta energy: -38.234 Dist. restrs. and SS energy: 3.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -505.316848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.316848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.361478 (E_RNA) where: Base-Base interactions energy: -374.408 where: short stacking energy: -142.207 Base-Backbone interact. energy: -1.032 local terms energy: -139.921403 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -27.489 flat angles C4'-P-C4' energy: -28.600 flat angles P-C4'-P energy: -19.190 tors. eta vs tors. theta energy: -40.308 Dist. restrs. and SS energy: 10.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -474.442578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.442578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.453394 (E_RNA) where: Base-Base interactions energy: -347.974 where: short stacking energy: -135.778 Base-Backbone interact. energy: -0.665 local terms energy: -140.657680 where: bonds (distance) C4'-P energy: -20.672 bonds (distance) P-C4' energy: -26.955 flat angles C4'-P-C4' energy: -28.943 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -41.177 Dist. restrs. and SS energy: 13.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.844 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -478.798175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.798175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.337073 (E_RNA) where: Base-Base interactions energy: -352.735 where: short stacking energy: -123.055 Base-Backbone interact. energy: 0.135 local terms energy: -131.736349 where: bonds (distance) C4'-P energy: -24.017 bonds (distance) P-C4' energy: -22.209 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -19.756 tors. eta vs tors. theta energy: -34.212 Dist. restrs. and SS energy: 5.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -454.427406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.427406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.332388 (E_RNA) where: Base-Base interactions energy: -324.873 where: short stacking energy: -122.313 Base-Backbone interact. energy: -0.113 local terms energy: -140.346642 where: bonds (distance) C4'-P energy: -26.387 bonds (distance) P-C4' energy: -29.062 flat angles C4'-P-C4' energy: -30.214 flat angles P-C4'-P energy: -18.740 tors. eta vs tors. theta energy: -35.944 Dist. restrs. and SS energy: 10.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -497.543667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.543667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.672860 (E_RNA) where: Base-Base interactions energy: -369.057 where: short stacking energy: -138.844 Base-Backbone interact. energy: -0.108 local terms energy: -138.822069 where: bonds (distance) C4'-P energy: -32.882 bonds (distance) P-C4' energy: -18.077 flat angles C4'-P-C4' energy: -24.820 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -42.994 Dist. restrs. and SS energy: 9.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.314 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -462.566448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.566448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.333416 (E_RNA) where: Base-Base interactions energy: -337.334 where: short stacking energy: -128.777 Base-Backbone interact. energy: -0.387 local terms energy: -131.612791 where: bonds (distance) C4'-P energy: -18.196 bonds (distance) P-C4' energy: -33.049 flat angles C4'-P-C4' energy: -25.604 flat angles P-C4'-P energy: -20.367 tors. eta vs tors. theta energy: -34.398 Dist. restrs. and SS energy: 6.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -410.834649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.834649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.113641 (E_RNA) where: Base-Base interactions energy: -307.175 where: short stacking energy: -121.659 Base-Backbone interact. energy: 0.686 local terms energy: -127.624721 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -19.937 flat angles C4'-P-C4' energy: -27.168 flat angles P-C4'-P energy: -18.461 tors. eta vs tors. theta energy: -34.868 Dist. restrs. and SS energy: 23.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -404.400121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.400121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.435626 (E_RNA) where: Base-Base interactions energy: -305.152 where: short stacking energy: -119.650 Base-Backbone interact. energy: 0.853 local terms energy: -110.136928 where: bonds (distance) C4'-P energy: -22.875 bonds (distance) P-C4' energy: -14.702 flat angles C4'-P-C4' energy: -24.593 flat angles P-C4'-P energy: -16.375 tors. eta vs tors. theta energy: -31.593 Dist. restrs. and SS energy: 10.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -539.640785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.640785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.212488 (E_RNA) where: Base-Base interactions energy: -388.805 where: short stacking energy: -152.604 Base-Backbone interact. energy: 1.082 local terms energy: -155.488793 where: bonds (distance) C4'-P energy: -29.386 bonds (distance) P-C4' energy: -29.978 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -27.393 tors. eta vs tors. theta energy: -40.577 Dist. restrs. and SS energy: 3.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -514.634751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.634751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.287047 (E_RNA) where: Base-Base interactions energy: -378.949 where: short stacking energy: -147.136 Base-Backbone interact. energy: -0.380 local terms energy: -138.958224 where: bonds (distance) C4'-P energy: -26.257 bonds (distance) P-C4' energy: -28.706 flat angles C4'-P-C4' energy: -27.877 flat angles P-C4'-P energy: -18.689 tors. eta vs tors. theta energy: -37.429 Dist. restrs. and SS energy: 3.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -510.841764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.841764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.176490 (E_RNA) where: Base-Base interactions energy: -367.736 where: short stacking energy: -134.221 Base-Backbone interact. energy: -0.184 local terms energy: -146.256493 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -28.186 flat angles C4'-P-C4' energy: -31.610 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: -36.177 Dist. restrs. and SS energy: 3.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -492.650233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.650233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.098118 (E_RNA) where: Base-Base interactions energy: -345.714 where: short stacking energy: -123.758 Base-Backbone interact. energy: -0.935 local terms energy: -153.448641 where: bonds (distance) C4'-P energy: -30.559 bonds (distance) P-C4' energy: -30.149 flat angles C4'-P-C4' energy: -32.202 flat angles P-C4'-P energy: -25.010 tors. eta vs tors. theta energy: -35.529 Dist. restrs. and SS energy: 7.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -472.999579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.999579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.783380 (E_RNA) where: Base-Base interactions energy: -347.263 where: short stacking energy: -133.041 Base-Backbone interact. energy: -0.697 local terms energy: -136.952916 where: bonds (distance) C4'-P energy: -19.468 bonds (distance) P-C4' energy: -32.452 flat angles C4'-P-C4' energy: -28.820 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -35.708 Dist. restrs. and SS energy: 11.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -497.390931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.390931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.012276 (E_RNA) where: Base-Base interactions energy: -371.666 where: short stacking energy: -143.812 Base-Backbone interact. energy: 0.309 local terms energy: -138.735512 where: bonds (distance) C4'-P energy: -31.566 bonds (distance) P-C4' energy: -18.794 flat angles C4'-P-C4' energy: -26.209 flat angles P-C4'-P energy: -20.492 tors. eta vs tors. theta energy: -41.674 Dist. restrs. and SS energy: 11.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.080 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -453.357793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.357793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.033312 (E_RNA) where: Base-Base interactions energy: -325.842 where: short stacking energy: -113.611 Base-Backbone interact. energy: -0.111 local terms energy: -133.080460 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -25.157 flat angles C4'-P-C4' energy: -28.042 flat angles P-C4'-P energy: -14.439 tors. eta vs tors. theta energy: -38.267 Dist. restrs. and SS energy: 5.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -416.316723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.316723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.061058 (E_RNA) where: Base-Base interactions energy: -313.060 where: short stacking energy: -118.830 Base-Backbone interact. energy: -0.089 local terms energy: -118.911978 where: bonds (distance) C4'-P energy: -23.198 bonds (distance) P-C4' energy: -23.869 flat angles C4'-P-C4' energy: -23.367 flat angles P-C4'-P energy: -16.243 tors. eta vs tors. theta energy: -32.235 Dist. restrs. and SS energy: 15.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -428.953765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.953765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.279015 (E_RNA) where: Base-Base interactions energy: -328.470 where: short stacking energy: -120.987 Base-Backbone interact. energy: -0.209 local terms energy: -109.600005 where: bonds (distance) C4'-P energy: -16.013 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -16.601 flat angles P-C4'-P energy: -20.011 tors. eta vs tors. theta energy: -30.530 Dist. restrs. and SS energy: 9.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -417.631615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.631615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.253385 (E_RNA) where: Base-Base interactions energy: -298.602 where: short stacking energy: -119.070 Base-Backbone interact. energy: 3.047 local terms energy: -135.714747 where: bonds (distance) C4'-P energy: -30.974 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -28.328 flat angles P-C4'-P energy: -14.782 tors. eta vs tors. theta energy: -35.697 Dist. restrs. and SS energy: 10.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.016 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -526.711198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.711198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.142568 (E_RNA) where: Base-Base interactions energy: -378.991 where: short stacking energy: -143.580 Base-Backbone interact. energy: 0.749 local terms energy: -154.900006 where: bonds (distance) C4'-P energy: -29.811 bonds (distance) P-C4' energy: -29.395 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -24.175 tors. eta vs tors. theta energy: -38.974 Dist. restrs. and SS energy: 6.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -540.084727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.084727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.696637 (E_RNA) where: Base-Base interactions energy: -393.730 where: short stacking energy: -157.510 Base-Backbone interact. energy: -0.052 local terms energy: -147.914957 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -28.472 flat angles C4'-P-C4' energy: -34.528 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -37.109 Dist. restrs. and SS energy: 1.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -515.127461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.127461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.848165 (E_RNA) where: Base-Base interactions energy: -377.925 where: short stacking energy: -143.299 Base-Backbone interact. energy: 0.273 local terms energy: -140.195321 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -28.038 flat angles C4'-P-C4' energy: -29.162 flat angles P-C4'-P energy: -18.361 tors. eta vs tors. theta energy: -39.505 Dist. restrs. and SS energy: 2.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -496.555726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.555726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.401533 (E_RNA) where: Base-Base interactions energy: -368.517 where: short stacking energy: -136.880 Base-Backbone interact. energy: 0.579 local terms energy: -132.464062 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -25.653 flat angles C4'-P-C4' energy: -24.765 flat angles P-C4'-P energy: -18.227 tors. eta vs tors. theta energy: -37.200 Dist. restrs. and SS energy: 3.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -505.912558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.912558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.425911 (E_RNA) where: Base-Base interactions energy: -380.102 where: short stacking energy: -145.037 Base-Backbone interact. energy: -0.129 local terms energy: -134.195464 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -17.048 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -18.551 tors. eta vs tors. theta energy: -40.274 Dist. restrs. and SS energy: 8.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -462.825685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.825685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.545191 (E_RNA) where: Base-Base interactions energy: -351.271 where: short stacking energy: -134.737 Base-Backbone interact. energy: 1.157 local terms energy: -123.430902 where: bonds (distance) C4'-P energy: -19.606 bonds (distance) P-C4' energy: -25.950 flat angles C4'-P-C4' energy: -23.489 flat angles P-C4'-P energy: -20.940 tors. eta vs tors. theta energy: -33.447 Dist. restrs. and SS energy: 10.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -460.883341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.883341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.883368 (E_RNA) where: Base-Base interactions energy: -336.344 where: short stacking energy: -127.947 Base-Backbone interact. energy: 1.456 local terms energy: -132.995054 where: bonds (distance) C4'-P energy: -23.939 bonds (distance) P-C4' energy: -28.535 flat angles C4'-P-C4' energy: -25.199 flat angles P-C4'-P energy: -15.883 tors. eta vs tors. theta energy: -39.439 Dist. restrs. and SS energy: 7.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -422.732532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.732532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.928218 (E_RNA) where: Base-Base interactions energy: -327.628 where: short stacking energy: -127.304 Base-Backbone interact. energy: -0.110 local terms energy: -113.190383 where: bonds (distance) C4'-P energy: -21.872 bonds (distance) P-C4' energy: -19.002 flat angles C4'-P-C4' energy: -24.354 flat angles P-C4'-P energy: -15.285 tors. eta vs tors. theta energy: -32.678 Dist. restrs. and SS energy: 18.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -424.611870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.611870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.167598 (E_RNA) where: Base-Base interactions energy: -314.298 where: short stacking energy: -114.714 Base-Backbone interact. energy: 1.681 local terms energy: -117.550760 where: bonds (distance) C4'-P energy: -25.682 bonds (distance) P-C4' energy: -17.877 flat angles C4'-P-C4' energy: -27.973 flat angles P-C4'-P energy: -12.867 tors. eta vs tors. theta energy: -33.152 Dist. restrs. and SS energy: 5.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -447.239692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.239692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.653485 (E_RNA) where: Base-Base interactions energy: -329.062 where: short stacking energy: -126.352 Base-Backbone interact. energy: -0.406 local terms energy: -121.185426 where: bonds (distance) C4'-P energy: -18.135 bonds (distance) P-C4' energy: -20.947 flat angles C4'-P-C4' energy: -24.319 flat angles P-C4'-P energy: -19.102 tors. eta vs tors. theta energy: -38.683 Dist. restrs. and SS energy: 3.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -520.726782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.726782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.763887 (E_RNA) where: Base-Base interactions energy: -385.089 where: short stacking energy: -151.336 Base-Backbone interact. energy: -0.248 local terms energy: -139.426987 where: bonds (distance) C4'-P energy: -24.139 bonds (distance) P-C4' energy: -25.435 flat angles C4'-P-C4' energy: -32.925 flat angles P-C4'-P energy: -18.650 tors. eta vs tors. theta energy: -38.278 Dist. restrs. and SS energy: 4.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -536.391039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.391039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.587254 (E_RNA) where: Base-Base interactions energy: -399.205 where: short stacking energy: -147.913 Base-Backbone interact. energy: 0.313 local terms energy: -139.694664 where: bonds (distance) C4'-P energy: -19.578 bonds (distance) P-C4' energy: -33.637 flat angles C4'-P-C4' energy: -28.979 flat angles P-C4'-P energy: -18.005 tors. eta vs tors. theta energy: -39.495 Dist. restrs. and SS energy: 2.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -518.164498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.164498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.072747 (E_RNA) where: Base-Base interactions energy: -386.116 where: short stacking energy: -148.789 Base-Backbone interact. energy: -0.830 local terms energy: -134.127388 where: bonds (distance) C4'-P energy: -27.979 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -29.561 flat angles P-C4'-P energy: -15.309 tors. eta vs tors. theta energy: -38.212 Dist. restrs. and SS energy: 2.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -499.613938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.613938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.513227 (E_RNA) where: Base-Base interactions energy: -376.618 where: short stacking energy: -148.772 Base-Backbone interact. energy: -0.554 local terms energy: -132.341737 where: bonds (distance) C4'-P energy: -21.669 bonds (distance) P-C4' energy: -24.707 flat angles C4'-P-C4' energy: -28.798 flat angles P-C4'-P energy: -18.341 tors. eta vs tors. theta energy: -38.826 Dist. restrs. and SS energy: 9.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -479.475252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.475252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.555287 (E_RNA) where: Base-Base interactions energy: -353.022 where: short stacking energy: -128.726 Base-Backbone interact. energy: -1.773 local terms energy: -128.759635 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -21.771 flat angles C4'-P-C4' energy: -27.109 flat angles P-C4'-P energy: -20.423 tors. eta vs tors. theta energy: -35.334 Dist. restrs. and SS energy: 4.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -471.157634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.157634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.940167 (E_RNA) where: Base-Base interactions energy: -345.659 where: short stacking energy: -128.662 Base-Backbone interact. energy: -0.289 local terms energy: -130.992345 where: bonds (distance) C4'-P energy: -25.842 bonds (distance) P-C4' energy: -26.912 flat angles C4'-P-C4' energy: -26.170 flat angles P-C4'-P energy: -15.120 tors. eta vs tors. theta energy: -36.948 Dist. restrs. and SS energy: 5.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -473.998170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.998170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.895710 (E_RNA) where: Base-Base interactions energy: -350.199 where: short stacking energy: -134.121 Base-Backbone interact. energy: -1.551 local terms energy: -124.145913 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -24.204 flat angles C4'-P-C4' energy: -20.330 flat angles P-C4'-P energy: -23.475 tors. eta vs tors. theta energy: -31.355 Dist. restrs. and SS energy: 1.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -446.460623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.460623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.321126 (E_RNA) where: Base-Base interactions energy: -325.547 where: short stacking energy: -119.732 Base-Backbone interact. energy: 1.568 local terms energy: -127.341623 where: bonds (distance) C4'-P energy: -27.114 bonds (distance) P-C4' energy: -24.372 flat angles C4'-P-C4' energy: -30.392 flat angles P-C4'-P energy: -14.613 tors. eta vs tors. theta energy: -30.851 Dist. restrs. and SS energy: 4.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -422.783526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.783526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.872691 (E_RNA) where: Base-Base interactions energy: -327.793 where: short stacking energy: -123.616 Base-Backbone interact. energy: -0.866 local terms energy: -114.214265 where: bonds (distance) C4'-P energy: -20.947 bonds (distance) P-C4' energy: -28.237 flat angles C4'-P-C4' energy: -23.564 flat angles P-C4'-P energy: -10.181 tors. eta vs tors. theta energy: -31.285 Dist. restrs. and SS energy: 20.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -453.901104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.901104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.532498 (E_RNA) where: Base-Base interactions energy: -334.209 where: short stacking energy: -122.487 Base-Backbone interact. energy: -0.315 local terms energy: -123.008942 where: bonds (distance) C4'-P energy: -18.352 bonds (distance) P-C4' energy: -25.345 flat angles C4'-P-C4' energy: -23.339 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: -35.099 Dist. restrs. and SS energy: 3.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -544.205531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.205531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.743787 (E_RNA) where: Base-Base interactions energy: -399.351 where: short stacking energy: -148.305 Base-Backbone interact. energy: -0.767 local terms energy: -144.625352 where: bonds (distance) C4'-P energy: -30.040 bonds (distance) P-C4' energy: -30.258 flat angles C4'-P-C4' energy: -29.381 flat angles P-C4'-P energy: -17.788 tors. eta vs tors. theta energy: -37.157 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -521.287137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.287137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.467828 (E_RNA) where: Base-Base interactions energy: -383.737 where: short stacking energy: -149.054 Base-Backbone interact. energy: -0.568 local terms energy: -140.163081 where: bonds (distance) C4'-P energy: -25.218 bonds (distance) P-C4' energy: -24.997 flat angles C4'-P-C4' energy: -29.099 flat angles P-C4'-P energy: -24.434 tors. eta vs tors. theta energy: -36.415 Dist. restrs. and SS energy: 3.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -521.465533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.465533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.135962 (E_RNA) where: Base-Base interactions energy: -380.309 where: short stacking energy: -145.778 Base-Backbone interact. energy: -0.193 local terms energy: -144.634340 where: bonds (distance) C4'-P energy: -20.691 bonds (distance) P-C4' energy: -30.569 flat angles C4'-P-C4' energy: -29.814 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -41.166 Dist. restrs. and SS energy: 3.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -506.751854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.751854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.916966 (E_RNA) where: Base-Base interactions energy: -378.565 where: short stacking energy: -149.447 Base-Backbone interact. energy: -0.214 local terms energy: -138.137042 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -27.723 flat angles C4'-P-C4' energy: -27.644 flat angles P-C4'-P energy: -18.094 tors. eta vs tors. theta energy: -38.446 Dist. restrs. and SS energy: 10.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -492.272705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.272705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.760038 (E_RNA) where: Base-Base interactions energy: -356.207 where: short stacking energy: -130.406 Base-Backbone interact. energy: -0.538 local terms energy: -140.014378 where: bonds (distance) C4'-P energy: -27.405 bonds (distance) P-C4' energy: -30.950 flat angles C4'-P-C4' energy: -28.282 flat angles P-C4'-P energy: -17.283 tors. eta vs tors. theta energy: -36.095 Dist. restrs. and SS energy: 4.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -472.804505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.804505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.076868 (E_RNA) where: Base-Base interactions energy: -356.088 where: short stacking energy: -134.805 Base-Backbone interact. energy: -1.013 local terms energy: -119.975930 where: bonds (distance) C4'-P energy: -22.581 bonds (distance) P-C4' energy: -20.178 flat angles C4'-P-C4' energy: -20.009 flat angles P-C4'-P energy: -19.182 tors. eta vs tors. theta energy: -38.026 Dist. restrs. and SS energy: 4.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -459.280368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.280368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.774124 (E_RNA) where: Base-Base interactions energy: -344.164 where: short stacking energy: -136.597 Base-Backbone interact. energy: -0.742 local terms energy: -119.868048 where: bonds (distance) C4'-P energy: -24.022 bonds (distance) P-C4' energy: -20.179 flat angles C4'-P-C4' energy: -24.272 flat angles P-C4'-P energy: -16.613 tors. eta vs tors. theta energy: -34.782 Dist. restrs. and SS energy: 5.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -436.313352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.313352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.038511 (E_RNA) where: Base-Base interactions energy: -319.668 where: short stacking energy: -123.344 Base-Backbone interact. energy: 1.606 local terms energy: -121.976944 where: bonds (distance) C4'-P energy: -20.003 bonds (distance) P-C4' energy: -24.160 flat angles C4'-P-C4' energy: -26.245 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: -31.946 Dist. restrs. and SS energy: 3.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -449.977472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.977472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.380087 (E_RNA) where: Base-Base interactions energy: -342.109 where: short stacking energy: -122.568 Base-Backbone interact. energy: 0.189 local terms energy: -111.459694 where: bonds (distance) C4'-P energy: -12.155 bonds (distance) P-C4' energy: -19.532 flat angles C4'-P-C4' energy: -25.395 flat angles P-C4'-P energy: -18.199 tors. eta vs tors. theta energy: -36.178 Dist. restrs. and SS energy: 3.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -415.735974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.735974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.702813 (E_RNA) where: Base-Base interactions energy: -310.271 where: short stacking energy: -115.186 Base-Backbone interact. energy: -0.293 local terms energy: -121.138286 where: bonds (distance) C4'-P energy: -24.033 bonds (distance) P-C4' energy: -25.234 flat angles C4'-P-C4' energy: -23.419 flat angles P-C4'-P energy: -16.317 tors. eta vs tors. theta energy: -32.136 Dist. restrs. and SS energy: 15.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -544.109261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.109261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.596946 (E_RNA) where: Base-Base interactions energy: -397.632 where: short stacking energy: -155.047 Base-Backbone interact. energy: -0.669 local terms energy: -147.296501 where: bonds (distance) C4'-P energy: -27.267 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -29.271 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -38.995 Dist. restrs. and SS energy: 1.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -526.756292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.756292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.184687 (E_RNA) where: Base-Base interactions energy: -384.223 where: short stacking energy: -146.780 Base-Backbone interact. energy: -0.582 local terms energy: -145.379049 where: bonds (distance) C4'-P energy: -31.704 bonds (distance) P-C4' energy: -29.527 flat angles C4'-P-C4' energy: -26.989 flat angles P-C4'-P energy: -21.914 tors. eta vs tors. theta energy: -35.246 Dist. restrs. and SS energy: 3.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -525.029870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.029870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.361931 (E_RNA) where: Base-Base interactions energy: -387.035 where: short stacking energy: -142.492 Base-Backbone interact. energy: -1.038 local terms energy: -139.288949 where: bonds (distance) C4'-P energy: -29.701 bonds (distance) P-C4' energy: -24.842 flat angles C4'-P-C4' energy: -23.911 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: -38.539 Dist. restrs. and SS energy: 2.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -485.663580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.663580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.086665 (E_RNA) where: Base-Base interactions energy: -366.674 where: short stacking energy: -133.841 Base-Backbone interact. energy: -0.782 local terms energy: -127.631075 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -17.911 flat angles C4'-P-C4' energy: -30.060 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -34.098 Dist. restrs. and SS energy: 9.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -494.973838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.973838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.908123 (E_RNA) where: Base-Base interactions energy: -374.555 where: short stacking energy: -139.690 Base-Backbone interact. energy: -0.151 local terms energy: -130.201835 where: bonds (distance) C4'-P energy: -23.703 bonds (distance) P-C4' energy: -20.090 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -16.221 tors. eta vs tors. theta energy: -38.787 Dist. restrs. and SS energy: 9.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -483.625442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.625442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.378392 (E_RNA) where: Base-Base interactions energy: -368.318 where: short stacking energy: -135.810 Base-Backbone interact. energy: -1.002 local terms energy: -117.058669 where: bonds (distance) C4'-P energy: -18.147 bonds (distance) P-C4' energy: -20.549 flat angles C4'-P-C4' energy: -22.566 flat angles P-C4'-P energy: -14.722 tors. eta vs tors. theta energy: -41.075 Dist. restrs. and SS energy: 2.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -461.932799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.932799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.866730 (E_RNA) where: Base-Base interactions energy: -341.211 where: short stacking energy: -126.528 Base-Backbone interact. energy: 1.739 local terms energy: -127.395127 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -25.448 flat angles C4'-P-C4' energy: -23.740 flat angles P-C4'-P energy: -20.756 tors. eta vs tors. theta energy: -35.105 Dist. restrs. and SS energy: 4.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -464.919805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.919805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.343167 (E_RNA) where: Base-Base interactions energy: -336.243 where: short stacking energy: -126.627 Base-Backbone interact. energy: -0.348 local terms energy: -129.751908 where: bonds (distance) C4'-P energy: -24.584 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -27.821 flat angles P-C4'-P energy: -14.299 tors. eta vs tors. theta energy: -37.119 Dist. restrs. and SS energy: 1.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -432.966890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.966890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.965883 (E_RNA) where: Base-Base interactions energy: -313.182 where: short stacking energy: -122.535 Base-Backbone interact. energy: -0.818 local terms energy: -124.966190 where: bonds (distance) C4'-P energy: -26.631 bonds (distance) P-C4' energy: -21.984 flat angles C4'-P-C4' energy: -24.968 flat angles P-C4'-P energy: -19.331 tors. eta vs tors. theta energy: -32.053 Dist. restrs. and SS energy: 5.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -385.217096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.217096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.024951 (E_RNA) where: Base-Base interactions energy: -294.639 where: short stacking energy: -126.391 Base-Backbone interact. energy: -0.339 local terms energy: -112.233698 where: bonds (distance) C4'-P energy: -16.315 bonds (distance) P-C4' energy: -26.987 flat angles C4'-P-C4' energy: -26.375 flat angles P-C4'-P energy: -10.994 tors. eta vs tors. theta energy: -31.561 Dist. restrs. and SS energy: 21.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -553.104994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.104994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.446733 (E_RNA) where: Base-Base interactions energy: -399.637 where: short stacking energy: -146.801 Base-Backbone interact. energy: 1.407 local terms energy: -156.217180 where: bonds (distance) C4'-P energy: -31.288 bonds (distance) P-C4' energy: -29.438 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -39.613 Dist. restrs. and SS energy: 1.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -513.723057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.723057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.951887 (E_RNA) where: Base-Base interactions energy: -384.422 where: short stacking energy: -145.729 Base-Backbone interact. energy: -0.633 local terms energy: -132.896168 where: bonds (distance) C4'-P energy: -20.951 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -24.470 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -37.566 Dist. restrs. and SS energy: 4.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -515.386274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.386274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.283061 (E_RNA) where: Base-Base interactions energy: -383.719 where: short stacking energy: -154.280 Base-Backbone interact. energy: -0.707 local terms energy: -138.857260 where: bonds (distance) C4'-P energy: -32.232 bonds (distance) P-C4' energy: -29.350 flat angles C4'-P-C4' energy: -19.868 flat angles P-C4'-P energy: -17.285 tors. eta vs tors. theta energy: -40.121 Dist. restrs. and SS energy: 7.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -494.316091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.316091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.918102 (E_RNA) where: Base-Base interactions energy: -364.201 where: short stacking energy: -137.556 Base-Backbone interact. energy: -1.243 local terms energy: -136.473967 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -28.204 flat angles C4'-P-C4' energy: -28.097 flat angles P-C4'-P energy: -17.500 tors. eta vs tors. theta energy: -35.648 Dist. restrs. and SS energy: 7.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -493.410370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.410370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.732565 (E_RNA) where: Base-Base interactions energy: -358.318 where: short stacking energy: -134.333 Base-Backbone interact. energy: -2.454 local terms energy: -137.960324 where: bonds (distance) C4'-P energy: -25.449 bonds (distance) P-C4' energy: -29.386 flat angles C4'-P-C4' energy: -21.476 flat angles P-C4'-P energy: -22.012 tors. eta vs tors. theta energy: -39.637 Dist. restrs. and SS energy: 5.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -504.712516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.712516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.076673 (E_RNA) where: Base-Base interactions energy: -378.065 where: short stacking energy: -149.551 Base-Backbone interact. energy: -0.019 local terms energy: -135.992353 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -23.981 flat angles C4'-P-C4' energy: -26.564 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -40.747 Dist. restrs. and SS energy: 9.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -498.377876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.377876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.021503 (E_RNA) where: Base-Base interactions energy: -369.914 where: short stacking energy: -134.495 Base-Backbone interact. energy: 1.588 local terms energy: -130.695434 where: bonds (distance) C4'-P energy: -21.899 bonds (distance) P-C4' energy: -20.464 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: -37.220 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -455.063061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.063061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.449156 (E_RNA) where: Base-Base interactions energy: -343.609 where: short stacking energy: -129.909 Base-Backbone interact. energy: -0.422 local terms energy: -116.418439 where: bonds (distance) C4'-P energy: -17.308 bonds (distance) P-C4' energy: -26.293 flat angles C4'-P-C4' energy: -20.545 flat angles P-C4'-P energy: -17.001 tors. eta vs tors. theta energy: -35.272 Dist. restrs. and SS energy: 5.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -431.418190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.418190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.166134 (E_RNA) where: Base-Base interactions energy: -323.711 where: short stacking energy: -120.118 Base-Backbone interact. energy: 0.186 local terms energy: -119.641321 where: bonds (distance) C4'-P energy: -18.220 bonds (distance) P-C4' energy: -20.351 flat angles C4'-P-C4' energy: -30.064 flat angles P-C4'-P energy: -19.348 tors. eta vs tors. theta energy: -31.658 Dist. restrs. and SS energy: 11.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -369.089079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.089079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.167072 (E_RNA) where: Base-Base interactions energy: -282.877 where: short stacking energy: -104.371 Base-Backbone interact. energy: -0.298 local terms energy: -105.992380 where: bonds (distance) C4'-P energy: -21.599 bonds (distance) P-C4' energy: -20.039 flat angles C4'-P-C4' energy: -23.060 flat angles P-C4'-P energy: -14.303 tors. eta vs tors. theta energy: -26.991 Dist. restrs. and SS energy: 20.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -549.973448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.973448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.188546 (E_RNA) where: Base-Base interactions energy: -401.147 where: short stacking energy: -148.559 Base-Backbone interact. energy: 0.627 local terms energy: -149.668763 where: bonds (distance) C4'-P energy: -24.548 bonds (distance) P-C4' energy: -29.146 flat angles C4'-P-C4' energy: -33.056 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -39.306 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -523.710501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.710501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.003910 (E_RNA) where: Base-Base interactions energy: -385.267 where: short stacking energy: -152.104 Base-Backbone interact. energy: -0.667 local terms energy: -148.070402 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -30.202 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -40.791 Dist. restrs. and SS energy: 10.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -511.012544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.012544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.712263 (E_RNA) where: Base-Base interactions energy: -377.421 where: short stacking energy: -145.015 Base-Backbone interact. energy: -0.754 local terms energy: -136.536542 where: bonds (distance) C4'-P energy: -26.492 bonds (distance) P-C4' energy: -28.814 flat angles C4'-P-C4' energy: -24.772 flat angles P-C4'-P energy: -17.916 tors. eta vs tors. theta energy: -38.542 Dist. restrs. and SS energy: 3.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -501.058823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.058823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.322341 (E_RNA) where: Base-Base interactions energy: -369.571 where: short stacking energy: -140.194 Base-Backbone interact. energy: -0.953 local terms energy: -133.797761 where: bonds (distance) C4'-P energy: -28.879 bonds (distance) P-C4' energy: -22.975 flat angles C4'-P-C4' energy: -23.087 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -37.184 Dist. restrs. and SS energy: 3.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -503.720486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.720486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.757659 (E_RNA) where: Base-Base interactions energy: -367.809 where: short stacking energy: -141.528 Base-Backbone interact. energy: -0.130 local terms energy: -142.818686 where: bonds (distance) C4'-P energy: -25.955 bonds (distance) P-C4' energy: -31.699 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -17.346 tors. eta vs tors. theta energy: -36.152 Dist. restrs. and SS energy: 7.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -515.997090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.997090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.379250 (E_RNA) where: Base-Base interactions energy: -376.432 where: short stacking energy: -145.646 Base-Backbone interact. energy: -0.283 local terms energy: -142.664429 where: bonds (distance) C4'-P energy: -23.516 bonds (distance) P-C4' energy: -30.007 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -22.680 tors. eta vs tors. theta energy: -36.170 Dist. restrs. and SS energy: 3.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -495.757593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.757593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.686606 (E_RNA) where: Base-Base interactions energy: -363.939 where: short stacking energy: -136.724 Base-Backbone interact. energy: -0.003 local terms energy: -142.745071 where: bonds (distance) C4'-P energy: -30.316 bonds (distance) P-C4' energy: -22.305 flat angles C4'-P-C4' energy: -27.286 flat angles P-C4'-P energy: -21.718 tors. eta vs tors. theta energy: -41.120 Dist. restrs. and SS energy: 10.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -459.774731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.774731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.481679 (E_RNA) where: Base-Base interactions energy: -332.899 where: short stacking energy: -132.347 Base-Backbone interact. energy: -0.075 local terms energy: -132.507897 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -22.792 flat angles C4'-P-C4' energy: -30.363 flat angles P-C4'-P energy: -16.935 tors. eta vs tors. theta energy: -37.432 Dist. restrs. and SS energy: 5.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -424.715217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.715217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.032778 (E_RNA) where: Base-Base interactions energy: -314.769 where: short stacking energy: -108.348 Base-Backbone interact. energy: -0.230 local terms energy: -114.033278 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -27.314 flat angles C4'-P-C4' energy: -26.861 flat angles P-C4'-P energy: -7.707 tors. eta vs tors. theta energy: -28.323 Dist. restrs. and SS energy: 4.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -385.574404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.574404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.289822 (E_RNA) where: Base-Base interactions energy: -287.184 where: short stacking energy: -119.647 Base-Backbone interact. energy: -0.421 local terms energy: -118.283967 where: bonds (distance) C4'-P energy: -15.252 bonds (distance) P-C4' energy: -28.917 flat angles C4'-P-C4' energy: -23.684 flat angles P-C4'-P energy: -16.183 tors. eta vs tors. theta energy: -34.247 Dist. restrs. and SS energy: 19.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.600 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -553.167205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.167205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.355378 (E_RNA) where: Base-Base interactions energy: -401.279 where: short stacking energy: -148.365 Base-Backbone interact. energy: -0.730 local terms energy: -151.347147 where: bonds (distance) C4'-P energy: -30.217 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -31.082 flat angles P-C4'-P energy: -26.564 tors. eta vs tors. theta energy: -38.307 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -518.740114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.740114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.665185 (E_RNA) where: Base-Base interactions energy: -365.752 where: short stacking energy: -136.892 Base-Backbone interact. energy: -0.481 local terms energy: -158.432898 where: bonds (distance) C4'-P energy: -30.114 bonds (distance) P-C4' energy: -31.121 flat angles C4'-P-C4' energy: -35.438 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: -39.072 Dist. restrs. and SS energy: 5.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -494.138912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.138912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.908080 (E_RNA) where: Base-Base interactions energy: -365.758 where: short stacking energy: -140.193 Base-Backbone interact. energy: -0.049 local terms energy: -134.100622 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -29.289 flat angles C4'-P-C4' energy: -26.683 flat angles P-C4'-P energy: -17.770 tors. eta vs tors. theta energy: -37.299 Dist. restrs. and SS energy: 5.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -501.906094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.906094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.482100 (E_RNA) where: Base-Base interactions energy: -367.424 where: short stacking energy: -142.722 Base-Backbone interact. energy: -0.335 local terms energy: -142.722835 where: bonds (distance) C4'-P energy: -25.470 bonds (distance) P-C4' energy: -32.413 flat angles C4'-P-C4' energy: -25.162 flat angles P-C4'-P energy: -18.149 tors. eta vs tors. theta energy: -41.528 Dist. restrs. and SS energy: 8.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -514.862581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.862581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.234648 (E_RNA) where: Base-Base interactions energy: -371.499 where: short stacking energy: -126.996 Base-Backbone interact. energy: -0.388 local terms energy: -143.346999 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -28.032 flat angles C4'-P-C4' energy: -29.753 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -38.070 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -487.249102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.249102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.533004 (E_RNA) where: Base-Base interactions energy: -356.849 where: short stacking energy: -137.646 Base-Backbone interact. energy: 0.476 local terms energy: -137.160150 where: bonds (distance) C4'-P energy: -29.618 bonds (distance) P-C4' energy: -23.109 flat angles C4'-P-C4' energy: -31.212 flat angles P-C4'-P energy: -16.833 tors. eta vs tors. theta energy: -36.389 Dist. restrs. and SS energy: 6.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -499.576957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.576957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.348765 (E_RNA) where: Base-Base interactions energy: -379.174 where: short stacking energy: -145.990 Base-Backbone interact. energy: -0.053 local terms energy: -130.121449 where: bonds (distance) C4'-P energy: -23.301 bonds (distance) P-C4' energy: -21.707 flat angles C4'-P-C4' energy: -21.609 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -41.512 Dist. restrs. and SS energy: 9.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -476.358954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.358954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.333754 (E_RNA) where: Base-Base interactions energy: -358.114 where: short stacking energy: -133.918 Base-Backbone interact. energy: -0.968 local terms energy: -125.251558 where: bonds (distance) C4'-P energy: -19.952 bonds (distance) P-C4' energy: -20.109 flat angles C4'-P-C4' energy: -26.905 flat angles P-C4'-P energy: -19.977 tors. eta vs tors. theta energy: -38.308 Dist. restrs. and SS energy: 7.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -401.257685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.257685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.003315 (E_RNA) where: Base-Base interactions energy: -292.132 where: short stacking energy: -117.817 Base-Backbone interact. energy: -0.673 local terms energy: -131.198543 where: bonds (distance) C4'-P energy: -25.656 bonds (distance) P-C4' energy: -25.068 flat angles C4'-P-C4' energy: -28.931 flat angles P-C4'-P energy: -15.990 tors. eta vs tors. theta energy: -35.553 Dist. restrs. and SS energy: 22.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -434.159585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.159585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.893841 (E_RNA) where: Base-Base interactions energy: -324.726 where: short stacking energy: -123.681 Base-Backbone interact. energy: -1.073 local terms energy: -117.095013 where: bonds (distance) C4'-P energy: -24.009 bonds (distance) P-C4' energy: -20.172 flat angles C4'-P-C4' energy: -19.914 flat angles P-C4'-P energy: -20.134 tors. eta vs tors. theta energy: -32.866 Dist. restrs. and SS energy: 8.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -551.950326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.950326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.408550 (E_RNA) where: Base-Base interactions energy: -402.772 where: short stacking energy: -151.243 Base-Backbone interact. energy: -0.572 local terms energy: -149.064231 where: bonds (distance) C4'-P energy: -28.500 bonds (distance) P-C4' energy: -31.714 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -19.384 tors. eta vs tors. theta energy: -37.622 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -525.292794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.292794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.231099 (E_RNA) where: Base-Base interactions energy: -387.296 where: short stacking energy: -151.640 Base-Backbone interact. energy: -0.233 local terms energy: -145.702379 where: bonds (distance) C4'-P energy: -31.509 bonds (distance) P-C4' energy: -28.471 flat angles C4'-P-C4' energy: -24.197 flat angles P-C4'-P energy: -23.603 tors. eta vs tors. theta energy: -37.922 Dist. restrs. and SS energy: 7.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -510.712915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.712915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.220567 (E_RNA) where: Base-Base interactions energy: -374.324 where: short stacking energy: -140.904 Base-Backbone interact. energy: -1.119 local terms energy: -138.777759 where: bonds (distance) C4'-P energy: -29.585 bonds (distance) P-C4' energy: -27.403 flat angles C4'-P-C4' energy: -27.774 flat angles P-C4'-P energy: -18.143 tors. eta vs tors. theta energy: -35.873 Dist. restrs. and SS energy: 3.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -488.678177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.678177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.860311 (E_RNA) where: Base-Base interactions energy: -350.078 where: short stacking energy: -132.061 Base-Backbone interact. energy: -0.309 local terms energy: -143.473485 where: bonds (distance) C4'-P energy: -26.138 bonds (distance) P-C4' energy: -28.176 flat angles C4'-P-C4' energy: -27.987 flat angles P-C4'-P energy: -21.536 tors. eta vs tors. theta energy: -39.636 Dist. restrs. and SS energy: 5.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -523.671410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.671410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.643068 (E_RNA) where: Base-Base interactions energy: -383.882 where: short stacking energy: -145.771 Base-Backbone interact. energy: -1.225 local terms energy: -141.536255 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -25.474 tors. eta vs tors. theta energy: -37.048 Dist. restrs. and SS energy: 2.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -488.898927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.898927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.658327 (E_RNA) where: Base-Base interactions energy: -351.692 where: short stacking energy: -131.243 Base-Backbone interact. energy: -1.600 local terms energy: -142.365802 where: bonds (distance) C4'-P energy: -27.923 bonds (distance) P-C4' energy: -28.365 flat angles C4'-P-C4' energy: -22.375 flat angles P-C4'-P energy: -26.597 tors. eta vs tors. theta energy: -37.106 Dist. restrs. and SS energy: 6.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -502.087676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.087676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.394701 (E_RNA) where: Base-Base interactions energy: -378.205 where: short stacking energy: -145.102 Base-Backbone interact. energy: -0.008 local terms energy: -135.181982 where: bonds (distance) C4'-P energy: -17.700 bonds (distance) P-C4' energy: -25.096 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -19.907 tors. eta vs tors. theta energy: -41.039 Dist. restrs. and SS energy: 11.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -445.025866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.025866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.746346 (E_RNA) where: Base-Base interactions energy: -313.416 where: short stacking energy: -128.479 Base-Backbone interact. energy: -0.144 local terms energy: -140.187265 where: bonds (distance) C4'-P energy: -24.975 bonds (distance) P-C4' energy: -32.055 flat angles C4'-P-C4' energy: -24.635 flat angles P-C4'-P energy: -19.664 tors. eta vs tors. theta energy: -38.858 Dist. restrs. and SS energy: 8.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -378.402648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.402648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.803941 (E_RNA) where: Base-Base interactions energy: -291.865 where: short stacking energy: -125.798 Base-Backbone interact. energy: -0.184 local terms energy: -112.753990 where: bonds (distance) C4'-P energy: -24.731 bonds (distance) P-C4' energy: -18.708 flat angles C4'-P-C4' energy: -27.328 flat angles P-C4'-P energy: -3.669 tors. eta vs tors. theta energy: -38.319 Dist. restrs. and SS energy: 26.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -410.682784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.682784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.078379 (E_RNA) where: Base-Base interactions energy: -296.152 where: short stacking energy: -102.460 Base-Backbone interact. energy: -0.294 local terms energy: -119.632235 where: bonds (distance) C4'-P energy: -26.604 bonds (distance) P-C4' energy: -18.022 flat angles C4'-P-C4' energy: -25.632 flat angles P-C4'-P energy: -19.821 tors. eta vs tors. theta energy: -29.552 Dist. restrs. and SS energy: 5.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -554.845557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.845557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.056033 (E_RNA) where: Base-Base interactions energy: -413.398 where: short stacking energy: -155.245 Base-Backbone interact. energy: 1.230 local terms energy: -143.887186 where: bonds (distance) C4'-P energy: -21.864 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -34.024 flat angles P-C4'-P energy: -24.590 tors. eta vs tors. theta energy: -40.208 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -520.050124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.050124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.601539 (E_RNA) where: Base-Base interactions energy: -380.296 where: short stacking energy: -145.064 Base-Backbone interact. energy: -2.162 local terms energy: -144.143661 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -24.381 flat angles C4'-P-C4' energy: -29.856 flat angles P-C4'-P energy: -27.455 tors. eta vs tors. theta energy: -34.826 Dist. restrs. and SS energy: 6.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -511.274040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.274040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.448080 (E_RNA) where: Base-Base interactions energy: -371.606 where: short stacking energy: -136.189 Base-Backbone interact. energy: -0.488 local terms energy: -143.354543 where: bonds (distance) C4'-P energy: -27.838 bonds (distance) P-C4' energy: -28.755 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -34.346 Dist. restrs. and SS energy: 4.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -503.655722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.655722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.788567 (E_RNA) where: Base-Base interactions energy: -365.402 where: short stacking energy: -141.128 Base-Backbone interact. energy: -0.665 local terms energy: -145.721348 where: bonds (distance) C4'-P energy: -34.659 bonds (distance) P-C4' energy: -25.337 flat angles C4'-P-C4' energy: -23.587 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -41.806 Dist. restrs. and SS energy: 8.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -522.291296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.291296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.391936 (E_RNA) where: Base-Base interactions energy: -387.970 where: short stacking energy: -146.280 Base-Backbone interact. energy: -0.277 local terms energy: -135.144623 where: bonds (distance) C4'-P energy: -25.218 bonds (distance) P-C4' energy: -24.916 flat angles C4'-P-C4' energy: -25.943 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -37.207 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -493.991652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.991652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.977790 (E_RNA) where: Base-Base interactions energy: -358.576 where: short stacking energy: -135.867 Base-Backbone interact. energy: -0.641 local terms energy: -140.760307 where: bonds (distance) C4'-P energy: -22.377 bonds (distance) P-C4' energy: -30.734 flat angles C4'-P-C4' energy: -25.682 flat angles P-C4'-P energy: -19.403 tors. eta vs tors. theta energy: -42.565 Dist. restrs. and SS energy: 5.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -510.731681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.731681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.468338 (E_RNA) where: Base-Base interactions energy: -371.750 where: short stacking energy: -141.270 Base-Backbone interact. energy: -0.238 local terms energy: -140.481198 where: bonds (distance) C4'-P energy: -25.522 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -27.281 flat angles P-C4'-P energy: -19.686 tors. eta vs tors. theta energy: -43.434 Dist. restrs. and SS energy: 1.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -490.965421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.965421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.687254 (E_RNA) where: Base-Base interactions energy: -360.686 where: short stacking energy: -138.500 Base-Backbone interact. energy: -0.004 local terms energy: -139.997140 where: bonds (distance) C4'-P energy: -24.617 bonds (distance) P-C4' energy: -27.103 flat angles C4'-P-C4' energy: -28.284 flat angles P-C4'-P energy: -16.430 tors. eta vs tors. theta energy: -43.564 Dist. restrs. and SS energy: 9.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -403.719266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.719266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.724360 (E_RNA) where: Base-Base interactions energy: -304.095 where: short stacking energy: -119.870 Base-Backbone interact. energy: -0.972 local terms energy: -109.657204 where: bonds (distance) C4'-P energy: -18.313 bonds (distance) P-C4' energy: -25.506 flat angles C4'-P-C4' energy: -19.436 flat angles P-C4'-P energy: -16.635 tors. eta vs tors. theta energy: -29.767 Dist. restrs. and SS energy: 11.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -378.774373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.774373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.718039 (E_RNA) where: Base-Base interactions energy: -286.526 where: short stacking energy: -108.759 Base-Backbone interact. energy: 0.690 local terms energy: -114.881488 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -15.679 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -16.004 tors. eta vs tors. theta energy: -30.295 Dist. restrs. and SS energy: 21.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -564.913678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.913678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.418588 (E_RNA) where: Base-Base interactions energy: -406.911 where: short stacking energy: -147.191 Base-Backbone interact. energy: -1.273 local terms energy: -157.234940 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -28.166 flat angles C4'-P-C4' energy: -34.490 flat angles P-C4'-P energy: -28.124 tors. eta vs tors. theta energy: -38.390 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -518.266390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.266390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.740556 (E_RNA) where: Base-Base interactions energy: -377.642 where: short stacking energy: -146.140 Base-Backbone interact. energy: 1.467 local terms energy: -149.566014 where: bonds (distance) C4'-P energy: -31.140 bonds (distance) P-C4' energy: -22.717 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -25.334 tors. eta vs tors. theta energy: -38.156 Dist. restrs. and SS energy: 7.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -494.954821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.954821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.845622 (E_RNA) where: Base-Base interactions energy: -368.536 where: short stacking energy: -131.413 Base-Backbone interact. energy: -1.524 local terms energy: -130.786034 where: bonds (distance) C4'-P energy: -31.126 bonds (distance) P-C4' energy: -24.853 flat angles C4'-P-C4' energy: -27.165 flat angles P-C4'-P energy: -11.386 tors. eta vs tors. theta energy: -36.256 Dist. restrs. and SS energy: 5.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -524.923648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.923648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.561131 (E_RNA) where: Base-Base interactions energy: -381.355 where: short stacking energy: -139.270 Base-Backbone interact. energy: 2.140 local terms energy: -146.346369 where: bonds (distance) C4'-P energy: -26.784 bonds (distance) P-C4' energy: -26.953 flat angles C4'-P-C4' energy: -33.382 flat angles P-C4'-P energy: -22.644 tors. eta vs tors. theta energy: -36.584 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -497.823924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.823924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.947225 (E_RNA) where: Base-Base interactions energy: -365.190 where: short stacking energy: -147.527 Base-Backbone interact. energy: -0.337 local terms energy: -140.645216 where: bonds (distance) C4'-P energy: -30.188 bonds (distance) P-C4' energy: -25.775 flat angles C4'-P-C4' energy: -26.853 flat angles P-C4'-P energy: -18.601 tors. eta vs tors. theta energy: -39.228 Dist. restrs. and SS energy: 8.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -529.652369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.652369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.760738 (E_RNA) where: Base-Base interactions energy: -389.992 where: short stacking energy: -150.666 Base-Backbone interact. energy: -0.348 local terms energy: -141.420078 where: bonds (distance) C4'-P energy: -19.305 bonds (distance) P-C4' energy: -29.836 flat angles C4'-P-C4' energy: -26.666 flat angles P-C4'-P energy: -21.681 tors. eta vs tors. theta energy: -43.931 Dist. restrs. and SS energy: 2.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -484.307160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.307160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.556982 (E_RNA) where: Base-Base interactions energy: -345.246 where: short stacking energy: -130.854 Base-Backbone interact. energy: 2.979 local terms energy: -148.289441 where: bonds (distance) C4'-P energy: -30.954 bonds (distance) P-C4' energy: -26.446 flat angles C4'-P-C4' energy: -26.011 flat angles P-C4'-P energy: -25.613 tors. eta vs tors. theta energy: -39.265 Dist. restrs. and SS energy: 6.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -490.730334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.730334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.120154 (E_RNA) where: Base-Base interactions energy: -364.644 where: short stacking energy: -133.540 Base-Backbone interact. energy: -0.072 local terms energy: -134.404404 where: bonds (distance) C4'-P energy: -27.264 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -26.237 flat angles P-C4'-P energy: -14.924 tors. eta vs tors. theta energy: -43.645 Dist. restrs. and SS energy: 8.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -401.475745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.475745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.260847 (E_RNA) where: Base-Base interactions energy: -290.169 where: short stacking energy: -108.852 Base-Backbone interact. energy: -0.467 local terms energy: -116.624941 where: bonds (distance) C4'-P energy: -18.904 bonds (distance) P-C4' energy: -27.131 flat angles C4'-P-C4' energy: -26.046 flat angles P-C4'-P energy: -17.850 tors. eta vs tors. theta energy: -26.694 Dist. restrs. and SS energy: 5.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -367.696428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.696428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.630832 (E_RNA) where: Base-Base interactions energy: -268.392 where: short stacking energy: -104.406 Base-Backbone interact. energy: -0.766 local terms energy: -125.472911 where: bonds (distance) C4'-P energy: -20.237 bonds (distance) P-C4' energy: -30.911 flat angles C4'-P-C4' energy: -25.030 flat angles P-C4'-P energy: -16.268 tors. eta vs tors. theta energy: -33.026 Dist. restrs. and SS energy: 26.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -568.187517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.187517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.735918 (E_RNA) where: Base-Base interactions energy: -412.461 where: short stacking energy: -152.574 Base-Backbone interact. energy: 0.324 local terms energy: -156.598808 where: bonds (distance) C4'-P energy: -29.513 bonds (distance) P-C4' energy: -28.395 flat angles C4'-P-C4' energy: -34.215 flat angles P-C4'-P energy: -24.612 tors. eta vs tors. theta energy: -39.864 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -528.742005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.742005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.791229 (E_RNA) where: Base-Base interactions energy: -382.875 where: short stacking energy: -150.205 Base-Backbone interact. energy: -0.577 local terms energy: -155.339398 where: bonds (distance) C4'-P energy: -31.772 bonds (distance) P-C4' energy: -28.911 flat angles C4'-P-C4' energy: -29.104 flat angles P-C4'-P energy: -25.506 tors. eta vs tors. theta energy: -40.046 Dist. restrs. and SS energy: 10.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -544.582529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.582529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.742156 (E_RNA) where: Base-Base interactions energy: -389.003 where: short stacking energy: -142.955 Base-Backbone interact. energy: 0.592 local terms energy: -157.331879 where: bonds (distance) C4'-P energy: -27.534 bonds (distance) P-C4' energy: -30.165 flat angles C4'-P-C4' energy: -34.484 flat angles P-C4'-P energy: -25.487 tors. eta vs tors. theta energy: -39.663 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -491.764658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.764658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.952814 (E_RNA) where: Base-Base interactions energy: -363.623 where: short stacking energy: -133.238 Base-Backbone interact. energy: -0.722 local terms energy: -131.608175 where: bonds (distance) C4'-P energy: -27.805 bonds (distance) P-C4' energy: -29.332 flat angles C4'-P-C4' energy: -25.615 flat angles P-C4'-P energy: -12.403 tors. eta vs tors. theta energy: -36.454 Dist. restrs. and SS energy: 4.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -558.117335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.117335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.295150 (E_RNA) where: Base-Base interactions energy: -409.130 where: short stacking energy: -152.803 Base-Backbone interact. energy: -0.771 local terms energy: -148.393896 where: bonds (distance) C4'-P energy: -26.757 bonds (distance) P-C4' energy: -25.386 flat angles C4'-P-C4' energy: -31.241 flat angles P-C4'-P energy: -18.101 tors. eta vs tors. theta energy: -46.909 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -495.757859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.757859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.157524 (E_RNA) where: Base-Base interactions energy: -367.694 where: short stacking energy: -149.291 Base-Backbone interact. energy: -0.973 local terms energy: -139.237608 where: bonds (distance) C4'-P energy: -22.240 bonds (distance) P-C4' energy: -26.941 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -39.790 Dist. restrs. and SS energy: 11.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.747 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -490.145864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.145864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.875517 (E_RNA) where: Base-Base interactions energy: -364.116 where: short stacking energy: -138.394 Base-Backbone interact. energy: -0.001 local terms energy: -135.109782 where: bonds (distance) C4'-P energy: -26.329 bonds (distance) P-C4' energy: -18.184 flat angles C4'-P-C4' energy: -33.526 flat angles P-C4'-P energy: -15.238 tors. eta vs tors. theta energy: -41.832 Dist. restrs. and SS energy: 7.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.351 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -493.113905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.113905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.171679 (E_RNA) where: Base-Base interactions energy: -369.684 where: short stacking energy: -142.710 Base-Backbone interact. energy: -0.043 local terms energy: -128.445291 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -20.705 flat angles C4'-P-C4' energy: -25.781 flat angles P-C4'-P energy: -15.576 tors. eta vs tors. theta energy: -39.735 Dist. restrs. and SS energy: 5.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -423.007441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.007441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.711573 (E_RNA) where: Base-Base interactions energy: -306.751 where: short stacking energy: -105.934 Base-Backbone interact. energy: -0.182 local terms energy: -120.778259 where: bonds (distance) C4'-P energy: -24.965 bonds (distance) P-C4' energy: -23.677 flat angles C4'-P-C4' energy: -25.959 flat angles P-C4'-P energy: -14.703 tors. eta vs tors. theta energy: -31.474 Dist. restrs. and SS energy: 4.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -354.713182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.713182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.372423 (E_RNA) where: Base-Base interactions energy: -270.096 where: short stacking energy: -101.882 Base-Backbone interact. energy: -0.882 local terms energy: -109.394959 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -21.125 flat angles C4'-P-C4' energy: -27.457 flat angles P-C4'-P energy: -12.982 tors. eta vs tors. theta energy: -25.422 Dist. restrs. and SS energy: 25.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -568.619580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.619580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.012492 (E_RNA) where: Base-Base interactions energy: -417.906 where: short stacking energy: -153.838 Base-Backbone interact. energy: -0.997 local terms energy: -150.110051 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -31.697 flat angles C4'-P-C4' energy: -31.984 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -39.406 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -550.881433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.881433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.853265 (E_RNA) where: Base-Base interactions energy: -406.765 where: short stacking energy: -149.587 Base-Backbone interact. energy: -0.170 local terms energy: -144.918417 where: bonds (distance) C4'-P energy: -25.876 bonds (distance) P-C4' energy: -26.019 flat angles C4'-P-C4' energy: -33.812 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -38.146 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -514.662736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.662736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.252498 (E_RNA) where: Base-Base interactions energy: -369.383 where: short stacking energy: -145.754 Base-Backbone interact. energy: -0.607 local terms energy: -151.262274 where: bonds (distance) C4'-P energy: -30.715 bonds (distance) P-C4' energy: -28.726 flat angles C4'-P-C4' energy: -29.409 flat angles P-C4'-P energy: -21.653 tors. eta vs tors. theta energy: -40.758 Dist. restrs. and SS energy: 6.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -575.101790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.101790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.392845 (E_RNA) where: Base-Base interactions energy: -425.981 where: short stacking energy: -157.654 Base-Backbone interact. energy: -0.412 local terms energy: -149.000409 where: bonds (distance) C4'-P energy: -22.120 bonds (distance) P-C4' energy: -23.644 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -27.232 tors. eta vs tors. theta energy: -45.078 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -492.384122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.384122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.614669 (E_RNA) where: Base-Base interactions energy: -371.307 where: short stacking energy: -134.332 Base-Backbone interact. energy: 0.416 local terms energy: -124.723513 where: bonds (distance) C4'-P energy: -28.574 bonds (distance) P-C4' energy: -23.587 flat angles C4'-P-C4' energy: -19.497 flat angles P-C4'-P energy: -18.858 tors. eta vs tors. theta energy: -34.209 Dist. restrs. and SS energy: 3.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -504.828084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.828084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.773543 (E_RNA) where: Base-Base interactions energy: -376.395 where: short stacking energy: -148.574 Base-Backbone interact. energy: -0.015 local terms energy: -137.211050 where: bonds (distance) C4'-P energy: -20.576 bonds (distance) P-C4' energy: -20.723 flat angles C4'-P-C4' energy: -29.156 flat angles P-C4'-P energy: -22.982 tors. eta vs tors. theta energy: -43.774 Dist. restrs. and SS energy: 7.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.847 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -472.284828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.284828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.867449 (E_RNA) where: Base-Base interactions energy: -336.161 where: short stacking energy: -131.884 Base-Backbone interact. energy: -0.294 local terms energy: -143.412182 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -31.102 flat angles C4'-P-C4' energy: -28.482 flat angles P-C4'-P energy: -18.784 tors. eta vs tors. theta energy: -39.410 Dist. restrs. and SS energy: 7.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -454.933469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.933469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.881737 (E_RNA) where: Base-Base interactions energy: -327.730 where: short stacking energy: -125.040 Base-Backbone interact. energy: -0.011 local terms energy: -133.140642 where: bonds (distance) C4'-P energy: -27.291 bonds (distance) P-C4' energy: -23.066 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: -18.533 tors. eta vs tors. theta energy: -34.850 Dist. restrs. and SS energy: 5.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -460.299705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.299705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.653522 (E_RNA) where: Base-Base interactions energy: -349.951 where: short stacking energy: -127.771 Base-Backbone interact. energy: -0.506 local terms energy: -117.196722 where: bonds (distance) C4'-P energy: -14.771 bonds (distance) P-C4' energy: -24.823 flat angles C4'-P-C4' energy: -26.881 flat angles P-C4'-P energy: -13.601 tors. eta vs tors. theta energy: -37.121 Dist. restrs. and SS energy: 7.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -355.207462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.207462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.432448 (E_RNA) where: Base-Base interactions energy: -267.723 where: short stacking energy: -118.665 Base-Backbone interact. energy: -0.557 local terms energy: -121.151787 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -23.278 flat angles C4'-P-C4' energy: -26.581 flat angles P-C4'-P energy: -13.441 tors. eta vs tors. theta energy: -31.183 Dist. restrs. and SS energy: 34.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -571.123523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.123523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.573412 (E_RNA) where: Base-Base interactions energy: -426.164 where: short stacking energy: -153.686 Base-Backbone interact. energy: 0.252 local terms energy: -145.661777 where: bonds (distance) C4'-P energy: -17.002 bonds (distance) P-C4' energy: -32.709 flat angles C4'-P-C4' energy: -33.376 flat angles P-C4'-P energy: -20.684 tors. eta vs tors. theta energy: -41.891 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -543.423967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.423967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.086904 (E_RNA) where: Base-Base interactions energy: -395.751 where: short stacking energy: -148.722 Base-Backbone interact. energy: 0.832 local terms energy: -149.168514 where: bonds (distance) C4'-P energy: -26.662 bonds (distance) P-C4' energy: -26.601 flat angles C4'-P-C4' energy: -27.963 flat angles P-C4'-P energy: -26.221 tors. eta vs tors. theta energy: -41.720 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -576.719209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.719209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.833320 (E_RNA) where: Base-Base interactions energy: -419.126 where: short stacking energy: -159.774 Base-Backbone interact. energy: -0.353 local terms energy: -157.354886 where: bonds (distance) C4'-P energy: -28.929 bonds (distance) P-C4' energy: -29.836 flat angles C4'-P-C4' energy: -31.667 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -42.832 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -492.080655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.080655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.528601 (E_RNA) where: Base-Base interactions energy: -361.616 where: short stacking energy: -136.363 Base-Backbone interact. energy: -0.574 local terms energy: -134.338461 where: bonds (distance) C4'-P energy: -26.818 bonds (distance) P-C4' energy: -25.020 flat angles C4'-P-C4' energy: -26.018 flat angles P-C4'-P energy: -17.867 tors. eta vs tors. theta energy: -38.615 Dist. restrs. and SS energy: 4.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -510.216217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.216217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.862346 (E_RNA) where: Base-Base interactions energy: -378.797 where: short stacking energy: -144.283 Base-Backbone interact. energy: -0.413 local terms energy: -139.652643 where: bonds (distance) C4'-P energy: -29.815 bonds (distance) P-C4' energy: -16.416 flat angles C4'-P-C4' energy: -32.321 flat angles P-C4'-P energy: -17.482 tors. eta vs tors. theta energy: -43.617 Dist. restrs. and SS energy: 8.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -479.950206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.950206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.948665 (E_RNA) where: Base-Base interactions energy: -355.722 where: short stacking energy: -128.568 Base-Backbone interact. energy: -0.569 local terms energy: -126.657998 where: bonds (distance) C4'-P energy: -25.259 bonds (distance) P-C4' energy: -24.008 flat angles C4'-P-C4' energy: -26.318 flat angles P-C4'-P energy: -17.246 tors. eta vs tors. theta energy: -33.828 Dist. restrs. and SS energy: 2.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -474.089785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.089785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.965301 (E_RNA) where: Base-Base interactions energy: -354.900 where: short stacking energy: -142.374 Base-Backbone interact. energy: -0.353 local terms energy: -121.712838 where: bonds (distance) C4'-P energy: -23.310 bonds (distance) P-C4' energy: -12.890 flat angles C4'-P-C4' energy: -25.146 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -39.137 Dist. restrs. and SS energy: 2.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -451.946496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.946496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.396177 (E_RNA) where: Base-Base interactions energy: -337.620 where: short stacking energy: -137.012 Base-Backbone interact. energy: 0.397 local terms energy: -123.172811 where: bonds (distance) C4'-P energy: -21.487 bonds (distance) P-C4' energy: -27.753 flat angles C4'-P-C4' energy: -19.923 flat angles P-C4'-P energy: -15.020 tors. eta vs tors. theta energy: -38.989 Dist. restrs. and SS energy: 8.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -449.028296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.028296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.704037 (E_RNA) where: Base-Base interactions energy: -327.803 where: short stacking energy: -123.778 Base-Backbone interact. energy: -0.323 local terms energy: -126.577931 where: bonds (distance) C4'-P energy: -23.915 bonds (distance) P-C4' energy: -30.859 flat angles C4'-P-C4' energy: -19.501 flat angles P-C4'-P energy: -18.688 tors. eta vs tors. theta energy: -33.615 Dist. restrs. and SS energy: 5.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -358.276896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.276896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.729889 (E_RNA) where: Base-Base interactions energy: -263.947 where: short stacking energy: -100.878 Base-Backbone interact. energy: -0.095 local terms energy: -119.687671 where: bonds (distance) C4'-P energy: -27.095 bonds (distance) P-C4' energy: -25.043 flat angles C4'-P-C4' energy: -26.672 flat angles P-C4'-P energy: -7.796 tors. eta vs tors. theta energy: -33.081 Dist. restrs. and SS energy: 25.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -566.196098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.196098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.595927 (E_RNA) where: Base-Base interactions energy: -420.287 where: short stacking energy: -153.587 Base-Backbone interact. energy: 0.465 local terms energy: -146.773925 where: bonds (distance) C4'-P energy: -27.390 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -38.858 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -575.862267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.862267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.002136 (E_RNA) where: Base-Base interactions energy: -428.030 where: short stacking energy: -164.816 Base-Backbone interact. energy: -0.509 local terms energy: -147.463273 where: bonds (distance) C4'-P energy: -29.058 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -27.602 flat angles P-C4'-P energy: -19.130 tors. eta vs tors. theta energy: -45.173 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -541.980067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.980067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.794852 (E_RNA) where: Base-Base interactions energy: -404.255 where: short stacking energy: -146.408 Base-Backbone interact. energy: 0.554 local terms energy: -140.094257 where: bonds (distance) C4'-P energy: -28.487 bonds (distance) P-C4' energy: -24.208 flat angles C4'-P-C4' energy: -29.644 flat angles P-C4'-P energy: -20.671 tors. eta vs tors. theta energy: -37.084 Dist. restrs. and SS energy: 1.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -514.007999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.007999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.440269 (E_RNA) where: Base-Base interactions energy: -373.422 where: short stacking energy: -138.292 Base-Backbone interact. energy: -0.155 local terms energy: -147.862971 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -26.177 flat angles C4'-P-C4' energy: -26.374 flat angles P-C4'-P energy: -25.531 tors. eta vs tors. theta energy: -42.970 Dist. restrs. and SS energy: 7.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -485.276828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.276828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.077673 (E_RNA) where: Base-Base interactions energy: -372.478 where: short stacking energy: -143.693 Base-Backbone interact. energy: -0.523 local terms energy: -123.076926 where: bonds (distance) C4'-P energy: -17.475 bonds (distance) P-C4' energy: -23.612 flat angles C4'-P-C4' energy: -27.329 flat angles P-C4'-P energy: -19.949 tors. eta vs tors. theta energy: -34.711 Dist. restrs. and SS energy: 10.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -475.723785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.723785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.253634 (E_RNA) where: Base-Base interactions energy: -366.329 where: short stacking energy: -128.958 Base-Backbone interact. energy: -0.055 local terms energy: -111.869071 where: bonds (distance) C4'-P energy: -24.468 bonds (distance) P-C4' energy: -17.500 flat angles C4'-P-C4' energy: -17.711 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -29.101 Dist. restrs. and SS energy: 2.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -481.155629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.155629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.232951 (E_RNA) where: Base-Base interactions energy: -367.140 where: short stacking energy: -144.180 Base-Backbone interact. energy: 0.090 local terms energy: -122.183086 where: bonds (distance) C4'-P energy: -19.611 bonds (distance) P-C4' energy: -18.759 flat angles C4'-P-C4' energy: -25.363 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -36.764 Dist. restrs. and SS energy: 8.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -461.504969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.504969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.350829 (E_RNA) where: Base-Base interactions energy: -334.448 where: short stacking energy: -128.790 Base-Backbone interact. energy: -0.210 local terms energy: -130.692996 where: bonds (distance) C4'-P energy: -23.495 bonds (distance) P-C4' energy: -26.092 flat angles C4'-P-C4' energy: -27.808 flat angles P-C4'-P energy: -17.620 tors. eta vs tors. theta energy: -35.679 Dist. restrs. and SS energy: 3.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -462.557415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.557415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.615687 (E_RNA) where: Base-Base interactions energy: -346.127 where: short stacking energy: -125.737 Base-Backbone interact. energy: -0.356 local terms energy: -117.132011 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -20.521 flat angles C4'-P-C4' energy: -27.358 flat angles P-C4'-P energy: -8.968 tors. eta vs tors. theta energy: -36.112 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -356.418680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.418680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.435380 (E_RNA) where: Base-Base interactions energy: -264.978 where: short stacking energy: -101.921 Base-Backbone interact. energy: -0.455 local terms energy: -116.001957 where: bonds (distance) C4'-P energy: -18.158 bonds (distance) P-C4' energy: -24.736 flat angles C4'-P-C4' energy: -28.042 flat angles P-C4'-P energy: -17.106 tors. eta vs tors. theta energy: -27.960 Dist. restrs. and SS energy: 25.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -585.095607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.095607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.211244 (E_RNA) where: Base-Base interactions energy: -431.621 where: short stacking energy: -163.484 Base-Backbone interact. energy: -0.124 local terms energy: -153.466264 where: bonds (distance) C4'-P energy: -29.571 bonds (distance) P-C4' energy: -27.983 flat angles C4'-P-C4' energy: -30.588 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -43.228 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -569.116362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.116362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.492781 (E_RNA) where: Base-Base interactions energy: -420.769 where: short stacking energy: -155.041 Base-Backbone interact. energy: -0.905 local terms energy: -147.818049 where: bonds (distance) C4'-P energy: -27.515 bonds (distance) P-C4' energy: -24.606 flat angles C4'-P-C4' energy: -32.205 flat angles P-C4'-P energy: -24.391 tors. eta vs tors. theta energy: -39.102 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -530.427792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.427792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.231261 (E_RNA) where: Base-Base interactions energy: -388.199 where: short stacking energy: -155.775 Base-Backbone interact. energy: -0.065 local terms energy: -148.012893 where: bonds (distance) C4'-P energy: -28.120 bonds (distance) P-C4' energy: -28.931 flat angles C4'-P-C4' energy: -29.650 flat angles P-C4'-P energy: -16.261 tors. eta vs tors. theta energy: -45.050 Dist. restrs. and SS energy: 5.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -533.982683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.982683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.621618 (E_RNA) where: Base-Base interactions energy: -400.632 where: short stacking energy: -146.723 Base-Backbone interact. energy: 0.134 local terms energy: -134.123507 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -26.422 flat angles C4'-P-C4' energy: -26.793 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: -37.915 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -475.111373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.111373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.274067 (E_RNA) where: Base-Base interactions energy: -348.650 where: short stacking energy: -126.985 Base-Backbone interact. energy: -0.696 local terms energy: -130.927759 where: bonds (distance) C4'-P energy: -23.449 bonds (distance) P-C4' energy: -21.625 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -20.872 tors. eta vs tors. theta energy: -35.232 Dist. restrs. and SS energy: 5.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -495.819122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.819122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.013229 (E_RNA) where: Base-Base interactions energy: -362.061 where: short stacking energy: -136.444 Base-Backbone interact. energy: -0.587 local terms energy: -142.365699 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -24.503 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -38.731 Dist. restrs. and SS energy: 9.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -464.062360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.062360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.504558 (E_RNA) where: Base-Base interactions energy: -343.295 where: short stacking energy: -121.775 Base-Backbone interact. energy: -1.045 local terms energy: -126.164204 where: bonds (distance) C4'-P energy: -29.170 bonds (distance) P-C4' energy: -23.647 flat angles C4'-P-C4' energy: -24.672 flat angles P-C4'-P energy: -11.943 tors. eta vs tors. theta energy: -36.732 Dist. restrs. and SS energy: 6.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -473.545931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.545931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.033044 (E_RNA) where: Base-Base interactions energy: -342.837 where: short stacking energy: -133.232 Base-Backbone interact. energy: -0.428 local terms energy: -143.312388 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -27.336 flat angles C4'-P-C4' energy: -30.005 flat angles P-C4'-P energy: -20.190 tors. eta vs tors. theta energy: -41.887 Dist. restrs. and SS energy: 11.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.544 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -462.300817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.300817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.988029 (E_RNA) where: Base-Base interactions energy: -359.659 where: short stacking energy: -132.215 Base-Backbone interact. energy: 0.446 local terms energy: -104.775171 where: bonds (distance) C4'-P energy: -18.589 bonds (distance) P-C4' energy: -11.461 flat angles C4'-P-C4' energy: -23.878 flat angles P-C4'-P energy: -16.354 tors. eta vs tors. theta energy: -34.493 Dist. restrs. and SS energy: 1.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -347.278260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.278260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.731709 (E_RNA) where: Base-Base interactions energy: -263.446 where: short stacking energy: -108.706 Base-Backbone interact. energy: -0.599 local terms energy: -111.686316 where: bonds (distance) C4'-P energy: -22.560 bonds (distance) P-C4' energy: -22.565 flat angles C4'-P-C4' energy: -16.369 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -29.328 Dist. restrs. and SS energy: 28.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -584.579021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.579021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.211648 (E_RNA) where: Base-Base interactions energy: -432.053 where: short stacking energy: -164.588 Base-Backbone interact. energy: -0.773 local terms energy: -152.386125 where: bonds (distance) C4'-P energy: -27.697 bonds (distance) P-C4' energy: -25.722 flat angles C4'-P-C4' energy: -32.265 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -43.713 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -579.363865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.363865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.874708 (E_RNA) where: Base-Base interactions energy: -421.713 where: short stacking energy: -160.444 Base-Backbone interact. energy: -0.095 local terms energy: -158.066960 where: bonds (distance) C4'-P energy: -27.086 bonds (distance) P-C4' energy: -30.456 flat angles C4'-P-C4' energy: -34.235 flat angles P-C4'-P energy: -25.483 tors. eta vs tors. theta energy: -40.809 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -527.203830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.203830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.950475 (E_RNA) where: Base-Base interactions energy: -388.320 where: short stacking energy: -151.609 Base-Backbone interact. energy: -0.144 local terms energy: -142.486506 where: bonds (distance) C4'-P energy: -30.218 bonds (distance) P-C4' energy: -20.595 flat angles C4'-P-C4' energy: -26.660 flat angles P-C4'-P energy: -18.660 tors. eta vs tors. theta energy: -46.353 Dist. restrs. and SS energy: 3.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -527.128935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.128935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.606203 (E_RNA) where: Base-Base interactions energy: -387.104 where: short stacking energy: -146.009 Base-Backbone interact. energy: -0.157 local terms energy: -140.344639 where: bonds (distance) C4'-P energy: -22.120 bonds (distance) P-C4' energy: -28.020 flat angles C4'-P-C4' energy: -31.795 flat angles P-C4'-P energy: -19.318 tors. eta vs tors. theta energy: -39.092 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -467.512789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.512789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.567342 (E_RNA) where: Base-Base interactions energy: -351.802 where: short stacking energy: -127.307 Base-Backbone interact. energy: -1.634 local terms energy: -119.131464 where: bonds (distance) C4'-P energy: -19.717 bonds (distance) P-C4' energy: -21.276 flat angles C4'-P-C4' energy: -24.473 flat angles P-C4'-P energy: -18.416 tors. eta vs tors. theta energy: -35.250 Dist. restrs. and SS energy: 5.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -476.653886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.653886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.112637 (E_RNA) where: Base-Base interactions energy: -353.970 where: short stacking energy: -134.744 Base-Backbone interact. energy: -0.652 local terms energy: -126.491302 where: bonds (distance) C4'-P energy: -21.127 bonds (distance) P-C4' energy: -23.295 flat angles C4'-P-C4' energy: -24.442 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -35.373 Dist. restrs. and SS energy: 4.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -478.429507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.429507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.710867 (E_RNA) where: Base-Base interactions energy: -359.515 where: short stacking energy: -142.692 Base-Backbone interact. energy: -0.868 local terms energy: -127.327107 where: bonds (distance) C4'-P energy: -20.072 bonds (distance) P-C4' energy: -22.522 flat angles C4'-P-C4' energy: -32.660 flat angles P-C4'-P energy: -15.214 tors. eta vs tors. theta energy: -36.858 Dist. restrs. and SS energy: 9.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -464.167540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.167540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.032585 (E_RNA) where: Base-Base interactions energy: -346.995 where: short stacking energy: -135.742 Base-Backbone interact. energy: 0.544 local terms energy: -121.581340 where: bonds (distance) C4'-P energy: -15.444 bonds (distance) P-C4' energy: -27.316 flat angles C4'-P-C4' energy: -21.542 flat angles P-C4'-P energy: -20.959 tors. eta vs tors. theta energy: -36.320 Dist. restrs. and SS energy: 3.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -452.427203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.427203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.065709 (E_RNA) where: Base-Base interactions energy: -339.662 where: short stacking energy: -130.940 Base-Backbone interact. energy: -0.534 local terms energy: -120.073132 where: bonds (distance) C4'-P energy: -19.259 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -25.495 flat angles P-C4'-P energy: -11.644 tors. eta vs tors. theta energy: -37.963 Dist. restrs. and SS energy: 6.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.203 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -316.678149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.678149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.821622 (E_RNA) where: Base-Base interactions energy: -241.776 where: short stacking energy: -108.130 Base-Backbone interact. energy: -1.418 local terms energy: -99.627387 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -18.209 flat angles C4'-P-C4' energy: -18.260 flat angles P-C4'-P energy: -14.593 tors. eta vs tors. theta energy: -23.971 Dist. restrs. and SS energy: 26.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -580.832007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.832007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.988994 (E_RNA) where: Base-Base interactions energy: -433.067 where: short stacking energy: -158.920 Base-Backbone interact. energy: -0.496 local terms energy: -147.425488 where: bonds (distance) C4'-P energy: -22.381 bonds (distance) P-C4' energy: -24.903 flat angles C4'-P-C4' energy: -28.868 flat angles P-C4'-P energy: -25.599 tors. eta vs tors. theta energy: -45.675 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -568.686875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.686875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.262195 (E_RNA) where: Base-Base interactions energy: -422.750 where: short stacking energy: -158.657 Base-Backbone interact. energy: -1.335 local terms energy: -145.176759 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -28.990 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -22.765 tors. eta vs tors. theta energy: -42.964 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -530.010955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.010955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.092461 (E_RNA) where: Base-Base interactions energy: -397.050 where: short stacking energy: -141.287 Base-Backbone interact. energy: -0.569 local terms energy: -133.473542 where: bonds (distance) C4'-P energy: -28.123 bonds (distance) P-C4' energy: -18.193 flat angles C4'-P-C4' energy: -30.059 flat angles P-C4'-P energy: -22.231 tors. eta vs tors. theta energy: -34.868 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -559.542409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.542409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.987039 (E_RNA) where: Base-Base interactions energy: -413.694 where: short stacking energy: -158.910 Base-Backbone interact. energy: -0.072 local terms energy: -146.220729 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -23.457 flat angles C4'-P-C4' energy: -31.773 flat angles P-C4'-P energy: -19.664 tors. eta vs tors. theta energy: -43.916 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -482.802763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.802763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.772762 (E_RNA) where: Base-Base interactions energy: -355.308 where: short stacking energy: -136.170 Base-Backbone interact. energy: 0.892 local terms energy: -137.355994 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -29.160 flat angles C4'-P-C4' energy: -29.435 flat angles P-C4'-P energy: -12.994 tors. eta vs tors. theta energy: -37.702 Dist. restrs. and SS energy: 8.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -474.402593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.402593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.665986 (E_RNA) where: Base-Base interactions energy: -345.442 where: short stacking energy: -129.249 Base-Backbone interact. energy: 0.933 local terms energy: -137.156864 where: bonds (distance) C4'-P energy: -28.712 bonds (distance) P-C4' energy: -26.047 flat angles C4'-P-C4' energy: -24.773 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -38.467 Dist. restrs. and SS energy: 7.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -489.080830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.080830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.214868 (E_RNA) where: Base-Base interactions energy: -357.237 where: short stacking energy: -138.509 Base-Backbone interact. energy: 1.734 local terms energy: -134.711291 where: bonds (distance) C4'-P energy: -23.652 bonds (distance) P-C4' energy: -18.540 flat angles C4'-P-C4' energy: -31.382 flat angles P-C4'-P energy: -23.646 tors. eta vs tors. theta energy: -37.492 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -470.801272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.801272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.966713 (E_RNA) where: Base-Base interactions energy: -346.829 where: short stacking energy: -135.174 Base-Backbone interact. energy: -0.651 local terms energy: -133.486885 where: bonds (distance) C4'-P energy: -20.004 bonds (distance) P-C4' energy: -21.917 flat angles C4'-P-C4' energy: -31.542 flat angles P-C4'-P energy: -21.267 tors. eta vs tors. theta energy: -38.756 Dist. restrs. and SS energy: 10.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -439.282826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.282826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.069190 (E_RNA) where: Base-Base interactions energy: -323.354 where: short stacking energy: -120.450 Base-Backbone interact. energy: 0.434 local terms energy: -126.149523 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -28.085 flat angles C4'-P-C4' energy: -22.563 flat angles P-C4'-P energy: -12.939 tors. eta vs tors. theta energy: -38.054 Dist. restrs. and SS energy: 9.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -324.749878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.749878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.192254 (E_RNA) where: Base-Base interactions energy: -259.813 where: short stacking energy: -99.477 Base-Backbone interact. energy: -0.945 local terms energy: -98.434307 where: bonds (distance) C4'-P energy: -24.023 bonds (distance) P-C4' energy: -19.165 flat angles C4'-P-C4' energy: -12.022 flat angles P-C4'-P energy: -16.230 tors. eta vs tors. theta energy: -26.995 Dist. restrs. and SS energy: 34.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -579.284158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.284158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.607260 (E_RNA) where: Base-Base interactions energy: -417.851 where: short stacking energy: -159.054 Base-Backbone interact. energy: -0.250 local terms energy: -161.505764 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -31.016 flat angles C4'-P-C4' energy: -33.655 flat angles P-C4'-P energy: -26.083 tors. eta vs tors. theta energy: -43.668 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -565.529238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.529238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.684417 (E_RNA) where: Base-Base interactions energy: -416.047 where: short stacking energy: -151.374 Base-Backbone interact. energy: -1.016 local terms energy: -148.621289 where: bonds (distance) C4'-P energy: -31.493 bonds (distance) P-C4' energy: -22.801 flat angles C4'-P-C4' energy: -33.039 flat angles P-C4'-P energy: -21.451 tors. eta vs tors. theta energy: -39.837 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -537.766852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.766852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.429315 (E_RNA) where: Base-Base interactions energy: -394.090 where: short stacking energy: -151.655 Base-Backbone interact. energy: 1.175 local terms energy: -147.514479 where: bonds (distance) C4'-P energy: -19.026 bonds (distance) P-C4' energy: -32.276 flat angles C4'-P-C4' energy: -32.149 flat angles P-C4'-P energy: -25.563 tors. eta vs tors. theta energy: -38.501 Dist. restrs. and SS energy: 2.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -547.037913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.037913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.805384 (E_RNA) where: Base-Base interactions energy: -399.762 where: short stacking energy: -149.475 Base-Backbone interact. energy: -0.142 local terms energy: -147.902326 where: bonds (distance) C4'-P energy: -31.304 bonds (distance) P-C4' energy: -27.477 flat angles C4'-P-C4' energy: -28.413 flat angles P-C4'-P energy: -18.271 tors. eta vs tors. theta energy: -42.438 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -485.940876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.940876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.491025 (E_RNA) where: Base-Base interactions energy: -357.018 where: short stacking energy: -131.650 Base-Backbone interact. energy: -2.224 local terms energy: -131.248957 where: bonds (distance) C4'-P energy: -21.707 bonds (distance) P-C4' energy: -24.481 flat angles C4'-P-C4' energy: -31.372 flat angles P-C4'-P energy: -13.279 tors. eta vs tors. theta energy: -40.410 Dist. restrs. and SS energy: 4.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -497.315332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.315332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.528684 (E_RNA) where: Base-Base interactions energy: -367.509 where: short stacking energy: -139.311 Base-Backbone interact. energy: -0.880 local terms energy: -131.140194 where: bonds (distance) C4'-P energy: -12.987 bonds (distance) P-C4' energy: -30.548 flat angles C4'-P-C4' energy: -30.636 flat angles P-C4'-P energy: -19.736 tors. eta vs tors. theta energy: -37.234 Dist. restrs. and SS energy: 2.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -459.144868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.144868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.188186 (E_RNA) where: Base-Base interactions energy: -345.617 where: short stacking energy: -127.457 Base-Backbone interact. energy: -0.139 local terms energy: -122.431928 where: bonds (distance) C4'-P energy: -28.537 bonds (distance) P-C4' energy: -18.120 flat angles C4'-P-C4' energy: -32.908 flat angles P-C4'-P energy: -11.151 tors. eta vs tors. theta energy: -31.717 Dist. restrs. and SS energy: 9.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -451.477692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.477692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.149845 (E_RNA) where: Base-Base interactions energy: -330.043 where: short stacking energy: -121.790 Base-Backbone interact. energy: -0.368 local terms energy: -126.738566 where: bonds (distance) C4'-P energy: -27.154 bonds (distance) P-C4' energy: -26.210 flat angles C4'-P-C4' energy: -23.426 flat angles P-C4'-P energy: -12.830 tors. eta vs tors. theta energy: -37.120 Dist. restrs. and SS energy: 5.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -470.239012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.239012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.445768 (E_RNA) where: Base-Base interactions energy: -345.724 where: short stacking energy: -125.923 Base-Backbone interact. energy: 1.475 local terms energy: -131.196810 where: bonds (distance) C4'-P energy: -25.787 bonds (distance) P-C4' energy: -23.351 flat angles C4'-P-C4' energy: -27.509 flat angles P-C4'-P energy: -14.738 tors. eta vs tors. theta energy: -39.812 Dist. restrs. and SS energy: 5.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -326.900325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.900325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.268459 (E_RNA) where: Base-Base interactions energy: -248.870 where: short stacking energy: -105.436 Base-Backbone interact. energy: 0.058 local terms energy: -111.456442 where: bonds (distance) C4'-P energy: -17.662 bonds (distance) P-C4' energy: -17.694 flat angles C4'-P-C4' energy: -30.675 flat angles P-C4'-P energy: -15.439 tors. eta vs tors. theta energy: -29.986 Dist. restrs. and SS energy: 33.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -592.446724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.446724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.597696 (E_RNA) where: Base-Base interactions energy: -440.611 where: short stacking energy: -163.833 Base-Backbone interact. energy: 0.037 local terms energy: -152.023820 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -25.839 flat angles C4'-P-C4' energy: -27.570 flat angles P-C4'-P energy: -27.672 tors. eta vs tors. theta energy: -45.105 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -565.925597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.925597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.067973 (E_RNA) where: Base-Base interactions energy: -415.594 where: short stacking energy: -157.254 Base-Backbone interact. energy: 0.165 local terms energy: -150.638448 where: bonds (distance) C4'-P energy: -28.826 bonds (distance) P-C4' energy: -29.386 flat angles C4'-P-C4' energy: -29.307 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -39.232 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -537.793302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.793302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.334986 (E_RNA) where: Base-Base interactions energy: -388.802 where: short stacking energy: -143.588 Base-Backbone interact. energy: 0.964 local terms energy: -150.496833 where: bonds (distance) C4'-P energy: -29.946 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -33.698 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -38.632 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -552.018162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.018162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.400956 (E_RNA) where: Base-Base interactions energy: -408.651 where: short stacking energy: -151.781 Base-Backbone interact. energy: -0.004 local terms energy: -143.745735 where: bonds (distance) C4'-P energy: -27.799 bonds (distance) P-C4' energy: -29.191 flat angles C4'-P-C4' energy: -24.343 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -40.782 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -481.001945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.001945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.504838 (E_RNA) where: Base-Base interactions energy: -347.736 where: short stacking energy: -135.357 Base-Backbone interact. energy: -1.007 local terms energy: -141.761835 where: bonds (distance) C4'-P energy: -25.293 bonds (distance) P-C4' energy: -24.943 flat angles C4'-P-C4' energy: -31.257 flat angles P-C4'-P energy: -20.491 tors. eta vs tors. theta energy: -39.779 Dist. restrs. and SS energy: 9.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -510.438360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.438360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.833554 (E_RNA) where: Base-Base interactions energy: -378.499 where: short stacking energy: -156.251 Base-Backbone interact. energy: -0.074 local terms energy: -137.260380 where: bonds (distance) C4'-P energy: -24.652 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -19.394 tors. eta vs tors. theta energy: -37.960 Dist. restrs. and SS energy: 5.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -471.726963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.726963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.038903 (E_RNA) where: Base-Base interactions energy: -347.593 where: short stacking energy: -132.476 Base-Backbone interact. energy: -0.016 local terms energy: -127.429485 where: bonds (distance) C4'-P energy: -27.501 bonds (distance) P-C4' energy: -19.746 flat angles C4'-P-C4' energy: -25.822 flat angles P-C4'-P energy: -18.600 tors. eta vs tors. theta energy: -35.761 Dist. restrs. and SS energy: 3.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -455.310321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.310321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.435632 (E_RNA) where: Base-Base interactions energy: -345.444 where: short stacking energy: -130.159 Base-Backbone interact. energy: 1.380 local terms energy: -119.372295 where: bonds (distance) C4'-P energy: -20.327 bonds (distance) P-C4' energy: -25.329 flat angles C4'-P-C4' energy: -23.671 flat angles P-C4'-P energy: -18.367 tors. eta vs tors. theta energy: -31.679 Dist. restrs. and SS energy: 8.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -462.204162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.204162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.660809 (E_RNA) where: Base-Base interactions energy: -335.898 where: short stacking energy: -128.984 Base-Backbone interact. energy: -0.430 local terms energy: -133.332907 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -22.904 flat angles C4'-P-C4' energy: -25.116 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -40.439 Dist. restrs. and SS energy: 7.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -323.438877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.438877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.571481 (E_RNA) where: Base-Base interactions energy: -238.426 where: short stacking energy: -91.615 Base-Backbone interact. energy: 0.960 local terms energy: -112.104997 where: bonds (distance) C4'-P energy: -16.391 bonds (distance) P-C4' energy: -27.155 flat angles C4'-P-C4' energy: -21.021 flat angles P-C4'-P energy: -17.471 tors. eta vs tors. theta energy: -30.067 Dist. restrs. and SS energy: 26.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -582.992743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.992743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.359507 (E_RNA) where: Base-Base interactions energy: -427.792 where: short stacking energy: -160.666 Base-Backbone interact. energy: -1.310 local terms energy: -154.257970 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -28.231 flat angles P-C4'-P energy: -25.529 tors. eta vs tors. theta energy: -46.594 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -558.926768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.926768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.508778 (E_RNA) where: Base-Base interactions energy: -412.642 where: short stacking energy: -159.250 Base-Backbone interact. energy: -0.374 local terms energy: -146.492795 where: bonds (distance) C4'-P energy: -20.409 bonds (distance) P-C4' energy: -27.103 flat angles C4'-P-C4' energy: -33.634 flat angles P-C4'-P energy: -24.964 tors. eta vs tors. theta energy: -40.382 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -531.790590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.790590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.612222 (E_RNA) where: Base-Base interactions energy: -394.551 where: short stacking energy: -143.421 Base-Backbone interact. energy: 0.481 local terms energy: -138.541544 where: bonds (distance) C4'-P energy: -26.058 bonds (distance) P-C4' energy: -30.127 flat angles C4'-P-C4' energy: -28.995 flat angles P-C4'-P energy: -17.552 tors. eta vs tors. theta energy: -35.810 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -548.517070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.517070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.915344 (E_RNA) where: Base-Base interactions energy: -407.940 where: short stacking energy: -154.574 Base-Backbone interact. energy: 1.527 local terms energy: -142.502286 where: bonds (distance) C4'-P energy: -27.385 bonds (distance) P-C4' energy: -28.203 flat angles C4'-P-C4' energy: -28.161 flat angles P-C4'-P energy: -16.864 tors. eta vs tors. theta energy: -41.888 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -483.801751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.801751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.158330 (E_RNA) where: Base-Base interactions energy: -354.982 where: short stacking energy: -138.565 Base-Backbone interact. energy: 0.004 local terms energy: -135.179735 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -32.658 flat angles C4'-P-C4' energy: -25.585 flat angles P-C4'-P energy: -17.159 tors. eta vs tors. theta energy: -36.714 Dist. restrs. and SS energy: 6.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -506.000271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.000271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.707354 (E_RNA) where: Base-Base interactions energy: -382.575 where: short stacking energy: -149.712 Base-Backbone interact. energy: -0.043 local terms energy: -126.089412 where: bonds (distance) C4'-P energy: -17.344 bonds (distance) P-C4' energy: -19.995 flat angles C4'-P-C4' energy: -29.585 flat angles P-C4'-P energy: -16.739 tors. eta vs tors. theta energy: -42.426 Dist. restrs. and SS energy: 2.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -470.201334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.201334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.218495 (E_RNA) where: Base-Base interactions energy: -342.141 where: short stacking energy: -130.566 Base-Backbone interact. energy: 0.534 local terms energy: -133.612137 where: bonds (distance) C4'-P energy: -23.435 bonds (distance) P-C4' energy: -23.872 flat angles C4'-P-C4' energy: -32.162 flat angles P-C4'-P energy: -17.383 tors. eta vs tors. theta energy: -36.759 Dist. restrs. and SS energy: 5.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -473.274067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.274067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.427507 (E_RNA) where: Base-Base interactions energy: -355.666 where: short stacking energy: -131.199 Base-Backbone interact. energy: 0.126 local terms energy: -122.888264 where: bonds (distance) C4'-P energy: -19.457 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -23.007 flat angles P-C4'-P energy: -17.525 tors. eta vs tors. theta energy: -37.216 Dist. restrs. and SS energy: 5.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -453.427918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.427918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.046525 (E_RNA) where: Base-Base interactions energy: -331.931 where: short stacking energy: -126.717 Base-Backbone interact. energy: -1.138 local terms energy: -131.978091 where: bonds (distance) C4'-P energy: -29.486 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -20.864 flat angles P-C4'-P energy: -19.783 tors. eta vs tors. theta energy: -34.240 Dist. restrs. and SS energy: 11.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -340.664383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.664383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.860099 (E_RNA) where: Base-Base interactions energy: -248.420 where: short stacking energy: -96.396 Base-Backbone interact. energy: -0.503 local terms energy: -119.937451 where: bonds (distance) C4'-P energy: -19.698 bonds (distance) P-C4' energy: -27.765 flat angles C4'-P-C4' energy: -31.043 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -21.678 Dist. restrs. and SS energy: 28.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -585.597498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.597498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.906044 (E_RNA) where: Base-Base interactions energy: -432.298 where: short stacking energy: -161.977 Base-Backbone interact. energy: 0.352 local terms energy: -153.960638 where: bonds (distance) C4'-P energy: -24.076 bonds (distance) P-C4' energy: -30.705 flat angles C4'-P-C4' energy: -29.516 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -47.437 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -569.465187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.465187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.793448 (E_RNA) where: Base-Base interactions energy: -413.306 where: short stacking energy: -153.875 Base-Backbone interact. energy: -0.629 local terms energy: -155.858461 where: bonds (distance) C4'-P energy: -28.752 bonds (distance) P-C4' energy: -26.514 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -26.082 tors. eta vs tors. theta energy: -41.946 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -555.786051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.786051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.143077 (E_RNA) where: Base-Base interactions energy: -415.002 where: short stacking energy: -151.641 Base-Backbone interact. energy: -0.006 local terms energy: -141.134886 where: bonds (distance) C4'-P energy: -26.246 bonds (distance) P-C4' energy: -18.220 flat angles C4'-P-C4' energy: -32.119 flat angles P-C4'-P energy: -25.097 tors. eta vs tors. theta energy: -39.453 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -525.580110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.580110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.074262 (E_RNA) where: Base-Base interactions energy: -390.420 where: short stacking energy: -138.741 Base-Backbone interact. energy: 1.210 local terms energy: -136.864462 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -34.437 flat angles P-C4'-P energy: -14.919 tors. eta vs tors. theta energy: -37.043 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -520.753450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.753450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.511909 (E_RNA) where: Base-Base interactions energy: -380.905 where: short stacking energy: -142.515 Base-Backbone interact. energy: 0.504 local terms energy: -142.111387 where: bonds (distance) C4'-P energy: -26.447 bonds (distance) P-C4' energy: -25.442 flat angles C4'-P-C4' energy: -30.353 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -39.388 Dist. restrs. and SS energy: 1.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -469.681082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.681082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.568747 (E_RNA) where: Base-Base interactions energy: -343.750 where: short stacking energy: -132.062 Base-Backbone interact. energy: -1.151 local terms energy: -132.667937 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -28.966 flat angles C4'-P-C4' energy: -27.571 flat angles P-C4'-P energy: -17.969 tors. eta vs tors. theta energy: -37.616 Dist. restrs. and SS energy: 7.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -465.636968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.636968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.421289 (E_RNA) where: Base-Base interactions energy: -347.206 where: short stacking energy: -130.715 Base-Backbone interact. energy: -0.094 local terms energy: -134.878181 where: bonds (distance) C4'-P energy: -24.025 bonds (distance) P-C4' energy: -22.327 flat angles C4'-P-C4' energy: -28.595 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -38.093 Dist. restrs. and SS energy: 8.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 7.757 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -450.618885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.618885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.121380 (E_RNA) where: Base-Base interactions energy: -328.786 where: short stacking energy: -139.239 Base-Backbone interact. energy: 1.454 local terms energy: -135.789267 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -27.214 flat angles C4'-P-C4' energy: -28.905 flat angles P-C4'-P energy: -16.762 tors. eta vs tors. theta energy: -37.882 Dist. restrs. and SS energy: 12.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -447.147585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.147585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.765929 (E_RNA) where: Base-Base interactions energy: -335.326 where: short stacking energy: -122.992 Base-Backbone interact. energy: -1.389 local terms energy: -117.051370 where: bonds (distance) C4'-P energy: -12.734 bonds (distance) P-C4' energy: -27.691 flat angles C4'-P-C4' energy: -20.588 flat angles P-C4'-P energy: -18.900 tors. eta vs tors. theta energy: -37.139 Dist. restrs. and SS energy: 6.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -328.838469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.838469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.454409 (E_RNA) where: Base-Base interactions energy: -244.353 where: short stacking energy: -92.786 Base-Backbone interact. energy: -1.063 local terms energy: -107.039190 where: bonds (distance) C4'-P energy: -17.088 bonds (distance) P-C4' energy: -30.846 flat angles C4'-P-C4' energy: -22.476 flat angles P-C4'-P energy: -13.383 tors. eta vs tors. theta energy: -23.245 Dist. restrs. and SS energy: 23.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -585.494185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.494185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.730281 (E_RNA) where: Base-Base interactions energy: -431.184 where: short stacking energy: -163.121 Base-Backbone interact. energy: -0.662 local terms energy: -153.884369 where: bonds (distance) C4'-P energy: -27.892 bonds (distance) P-C4' energy: -26.116 flat angles C4'-P-C4' energy: -30.203 flat angles P-C4'-P energy: -24.395 tors. eta vs tors. theta energy: -45.279 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -557.357519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.357519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.916079 (E_RNA) where: Base-Base interactions energy: -404.339 where: short stacking energy: -147.424 Base-Backbone interact. energy: -0.562 local terms energy: -153.015391 where: bonds (distance) C4'-P energy: -27.052 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -32.247 flat angles P-C4'-P energy: -24.203 tors. eta vs tors. theta energy: -41.451 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -552.796106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.796106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.006191 (E_RNA) where: Base-Base interactions energy: -406.616 where: short stacking energy: -156.780 Base-Backbone interact. energy: -0.047 local terms energy: -147.343622 where: bonds (distance) C4'-P energy: -26.936 bonds (distance) P-C4' energy: -30.227 flat angles C4'-P-C4' energy: -32.528 flat angles P-C4'-P energy: -15.804 tors. eta vs tors. theta energy: -41.849 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -526.873601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.873601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.838793 (E_RNA) where: Base-Base interactions energy: -395.021 where: short stacking energy: -144.051 Base-Backbone interact. energy: -0.123 local terms energy: -134.694420 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -28.213 flat angles C4'-P-C4' energy: -28.055 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: -34.673 Dist. restrs. and SS energy: 2.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -522.493986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.493986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.215898 (E_RNA) where: Base-Base interactions energy: -389.267 where: short stacking energy: -143.643 Base-Backbone interact. energy: -0.215 local terms energy: -133.734626 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -28.643 flat angles C4'-P-C4' energy: -29.403 flat angles P-C4'-P energy: -14.272 tors. eta vs tors. theta energy: -39.512 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -483.796933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.796933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.917365 (E_RNA) where: Base-Base interactions energy: -357.970 where: short stacking energy: -134.524 Base-Backbone interact. energy: -0.217 local terms energy: -133.822990 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -22.010 flat angles C4'-P-C4' energy: -29.195 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -39.143 Dist. restrs. and SS energy: 7.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.093 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -478.571508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.571508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.371599 (E_RNA) where: Base-Base interactions energy: -353.608 where: short stacking energy: -131.279 Base-Backbone interact. energy: -1.382 local terms energy: -129.381613 where: bonds (distance) C4'-P energy: -13.449 bonds (distance) P-C4' energy: -26.617 flat angles C4'-P-C4' energy: -27.471 flat angles P-C4'-P energy: -21.523 tors. eta vs tors. theta energy: -40.322 Dist. restrs. and SS energy: 5.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -443.108684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.108684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.720584 (E_RNA) where: Base-Base interactions energy: -331.968 where: short stacking energy: -123.687 Base-Backbone interact. energy: -0.430 local terms energy: -118.322670 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -24.301 flat angles C4'-P-C4' energy: -23.268 flat angles P-C4'-P energy: -14.991 tors. eta vs tors. theta energy: -34.102 Dist. restrs. and SS energy: 7.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -451.048700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.048700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.617518 (E_RNA) where: Base-Base interactions energy: -337.139 where: short stacking energy: -133.055 Base-Backbone interact. energy: -1.080 local terms energy: -122.398416 where: bonds (distance) C4'-P energy: -23.169 bonds (distance) P-C4' energy: -26.195 flat angles C4'-P-C4' energy: -25.619 flat angles P-C4'-P energy: -14.482 tors. eta vs tors. theta energy: -32.933 Dist. restrs. and SS energy: 9.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -332.521603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.521603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.446919 (E_RNA) where: Base-Base interactions energy: -259.447 where: short stacking energy: -96.481 Base-Backbone interact. energy: 4.501 local terms energy: -115.501452 where: bonds (distance) C4'-P energy: -24.799 bonds (distance) P-C4' energy: -28.397 flat angles C4'-P-C4' energy: -22.614 flat angles P-C4'-P energy: -13.166 tors. eta vs tors. theta energy: -26.525 Dist. restrs. and SS energy: 37.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -588.523237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.523237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.581277 (E_RNA) where: Base-Base interactions energy: -431.908 where: short stacking energy: -161.605 Base-Backbone interact. energy: -0.315 local terms energy: -156.358431 where: bonds (distance) C4'-P energy: -26.488 bonds (distance) P-C4' energy: -28.840 flat angles C4'-P-C4' energy: -33.380 flat angles P-C4'-P energy: -22.038 tors. eta vs tors. theta energy: -45.613 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -559.337302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.337302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.100291 (E_RNA) where: Base-Base interactions energy: -410.498 where: short stacking energy: -154.408 Base-Backbone interact. energy: 0.167 local terms energy: -149.768648 where: bonds (distance) C4'-P energy: -26.970 bonds (distance) P-C4' energy: -28.397 flat angles C4'-P-C4' energy: -29.312 flat angles P-C4'-P energy: -22.438 tors. eta vs tors. theta energy: -42.651 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -533.671161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.671161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.462721 (E_RNA) where: Base-Base interactions energy: -389.855 where: short stacking energy: -144.576 Base-Backbone interact. energy: -1.014 local terms energy: -144.593510 where: bonds (distance) C4'-P energy: -22.127 bonds (distance) P-C4' energy: -28.271 flat angles C4'-P-C4' energy: -30.845 flat angles P-C4'-P energy: -23.434 tors. eta vs tors. theta energy: -39.917 Dist. restrs. and SS energy: 1.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -530.762630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.762630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.305050 (E_RNA) where: Base-Base interactions energy: -397.941 where: short stacking energy: -146.358 Base-Backbone interact. energy: -0.048 local terms energy: -133.316158 where: bonds (distance) C4'-P energy: -21.673 bonds (distance) P-C4' energy: -24.321 flat angles C4'-P-C4' energy: -31.265 flat angles P-C4'-P energy: -18.006 tors. eta vs tors. theta energy: -38.051 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -484.663726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.663726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.686078 (E_RNA) where: Base-Base interactions energy: -358.451 where: short stacking energy: -138.504 Base-Backbone interact. energy: -0.982 local terms energy: -137.253452 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -23.216 flat angles C4'-P-C4' energy: -28.896 flat angles P-C4'-P energy: -21.548 tors. eta vs tors. theta energy: -38.714 Dist. restrs. and SS energy: 12.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -504.342792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.342792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.153094 (E_RNA) where: Base-Base interactions energy: -375.440 where: short stacking energy: -142.580 Base-Backbone interact. energy: 2.119 local terms energy: -132.832730 where: bonds (distance) C4'-P energy: -20.729 bonds (distance) P-C4' energy: -28.504 flat angles C4'-P-C4' energy: -29.926 flat angles P-C4'-P energy: -14.658 tors. eta vs tors. theta energy: -39.016 Dist. restrs. and SS energy: 1.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -502.375811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.375811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.364778 (E_RNA) where: Base-Base interactions energy: -373.936 where: short stacking energy: -140.450 Base-Backbone interact. energy: 1.485 local terms energy: -134.913480 where: bonds (distance) C4'-P energy: -28.863 bonds (distance) P-C4' energy: -25.435 flat angles C4'-P-C4' energy: -26.108 flat angles P-C4'-P energy: -13.571 tors. eta vs tors. theta energy: -40.936 Dist. restrs. and SS energy: 4.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -442.232727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.232727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.795929 (E_RNA) where: Base-Base interactions energy: -331.683 where: short stacking energy: -118.690 Base-Backbone interact. energy: -0.611 local terms energy: -116.501603 where: bonds (distance) C4'-P energy: -19.647 bonds (distance) P-C4' energy: -22.504 flat angles C4'-P-C4' energy: -23.402 flat angles P-C4'-P energy: -11.775 tors. eta vs tors. theta energy: -39.174 Dist. restrs. and SS energy: 6.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -447.298962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.298962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.285516 (E_RNA) where: Base-Base interactions energy: -329.774 where: short stacking energy: -126.564 Base-Backbone interact. energy: 0.071 local terms energy: -124.582448 where: bonds (distance) C4'-P energy: -21.142 bonds (distance) P-C4' energy: -19.090 flat angles C4'-P-C4' energy: -23.676 flat angles P-C4'-P energy: -26.763 tors. eta vs tors. theta energy: -33.911 Dist. restrs. and SS energy: 6.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -355.919005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.919005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.927425 (E_RNA) where: Base-Base interactions energy: -263.863 where: short stacking energy: -107.103 Base-Backbone interact. energy: -0.222 local terms energy: -123.842329 where: bonds (distance) C4'-P energy: -23.975 bonds (distance) P-C4' energy: -25.745 flat angles C4'-P-C4' energy: -29.105 flat angles P-C4'-P energy: -12.186 tors. eta vs tors. theta energy: -32.831 Dist. restrs. and SS energy: 32.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -583.072155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.072155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.185618 (E_RNA) where: Base-Base interactions energy: -426.114 where: short stacking energy: -159.935 Base-Backbone interact. energy: -0.851 local terms energy: -156.220827 where: bonds (distance) C4'-P energy: -26.979 bonds (distance) P-C4' energy: -25.691 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -27.904 tors. eta vs tors. theta energy: -45.686 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -552.429028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.429028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.383436 (E_RNA) where: Base-Base interactions energy: -402.627 where: short stacking energy: -150.994 Base-Backbone interact. energy: 0.310 local terms energy: -151.066121 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -29.000 flat angles C4'-P-C4' energy: -33.310 flat angles P-C4'-P energy: -22.794 tors. eta vs tors. theta energy: -42.899 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -538.863501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.863501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.450940 (E_RNA) where: Base-Base interactions energy: -398.797 where: short stacking energy: -147.214 Base-Backbone interact. energy: 0.052 local terms energy: -140.706128 where: bonds (distance) C4'-P energy: -19.703 bonds (distance) P-C4' energy: -30.498 flat angles C4'-P-C4' energy: -32.618 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -34.776 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -542.372369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.372369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.827222 (E_RNA) where: Base-Base interactions energy: -401.456 where: short stacking energy: -150.113 Base-Backbone interact. energy: -0.032 local terms energy: -141.339624 where: bonds (distance) C4'-P energy: -28.077 bonds (distance) P-C4' energy: -23.889 flat angles C4'-P-C4' energy: -29.130 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -40.874 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -491.477680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.477680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.684959 (E_RNA) where: Base-Base interactions energy: -360.064 where: short stacking energy: -138.719 Base-Backbone interact. energy: -0.213 local terms energy: -136.912039 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -26.817 flat angles C4'-P-C4' energy: -21.999 flat angles P-C4'-P energy: -21.629 tors. eta vs tors. theta energy: -39.946 Dist. restrs. and SS energy: 5.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.504 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -490.775947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.775947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.649842 (E_RNA) where: Base-Base interactions energy: -370.116 where: short stacking energy: -137.974 Base-Backbone interact. energy: 0.855 local terms energy: -127.388917 where: bonds (distance) C4'-P energy: -23.066 bonds (distance) P-C4' energy: -22.904 flat angles C4'-P-C4' energy: -25.910 flat angles P-C4'-P energy: -18.796 tors. eta vs tors. theta energy: -36.712 Dist. restrs. and SS energy: 5.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -504.033253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.033253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.848710 (E_RNA) where: Base-Base interactions energy: -371.686 where: short stacking energy: -144.770 Base-Backbone interact. energy: -0.657 local terms energy: -133.505648 where: bonds (distance) C4'-P energy: -25.272 bonds (distance) P-C4' energy: -23.707 flat angles C4'-P-C4' energy: -25.397 flat angles P-C4'-P energy: -21.665 tors. eta vs tors. theta energy: -37.464 Dist. restrs. and SS energy: 1.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -439.899904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.899904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.879658 (E_RNA) where: Base-Base interactions energy: -316.911 where: short stacking energy: -119.605 Base-Backbone interact. energy: -0.443 local terms energy: -130.525696 where: bonds (distance) C4'-P energy: -31.237 bonds (distance) P-C4' energy: -28.202 flat angles C4'-P-C4' energy: -22.450 flat angles P-C4'-P energy: -13.857 tors. eta vs tors. theta energy: -34.780 Dist. restrs. and SS energy: 7.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -461.839226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.839226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.466147 (E_RNA) where: Base-Base interactions energy: -338.126 where: short stacking energy: -123.638 Base-Backbone interact. energy: -0.796 local terms energy: -128.543945 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -18.991 flat angles C4'-P-C4' energy: -24.965 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -38.050 Dist. restrs. and SS energy: 5.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -403.097325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.097325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.847323 (E_RNA) where: Base-Base interactions energy: -310.177 where: short stacking energy: -115.297 Base-Backbone interact. energy: -0.679 local terms energy: -120.991099 where: bonds (distance) C4'-P energy: -18.659 bonds (distance) P-C4' energy: -19.119 flat angles C4'-P-C4' energy: -27.003 flat angles P-C4'-P energy: -20.747 tors. eta vs tors. theta energy: -35.463 Dist. restrs. and SS energy: 28.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -587.884964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.884964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.095689 (E_RNA) where: Base-Base interactions energy: -434.600 where: short stacking energy: -163.548 Base-Backbone interact. energy: -0.275 local terms energy: -153.220423 where: bonds (distance) C4'-P energy: -29.657 bonds (distance) P-C4' energy: -31.366 flat angles C4'-P-C4' energy: -28.963 flat angles P-C4'-P energy: -17.070 tors. eta vs tors. theta energy: -46.164 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -559.866870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.866870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.782496 (E_RNA) where: Base-Base interactions energy: -407.316 where: short stacking energy: -148.666 Base-Backbone interact. energy: -0.196 local terms energy: -155.270499 where: bonds (distance) C4'-P energy: -25.683 bonds (distance) P-C4' energy: -27.991 flat angles C4'-P-C4' energy: -35.671 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -43.743 Dist. restrs. and SS energy: 2.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -547.436274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.436274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.810731 (E_RNA) where: Base-Base interactions energy: -401.352 where: short stacking energy: -145.015 Base-Backbone interact. energy: -0.007 local terms energy: -146.452144 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -28.509 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -42.707 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -514.119781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.119781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.556444 (E_RNA) where: Base-Base interactions energy: -387.139 where: short stacking energy: -139.030 Base-Backbone interact. energy: -0.966 local terms energy: -126.451073 where: bonds (distance) C4'-P energy: -28.595 bonds (distance) P-C4' energy: -18.285 flat angles C4'-P-C4' energy: -25.427 flat angles P-C4'-P energy: -20.369 tors. eta vs tors. theta energy: -33.775 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -508.233055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.233055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.417263 (E_RNA) where: Base-Base interactions energy: -376.977 where: short stacking energy: -142.697 Base-Backbone interact. energy: -1.355 local terms energy: -134.691963 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -23.037 flat angles C4'-P-C4' energy: -26.600 flat angles P-C4'-P energy: -17.751 tors. eta vs tors. theta energy: -40.340 Dist. restrs. and SS energy: 3.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.607 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -491.932168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.932168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.390884 (E_RNA) where: Base-Base interactions energy: -358.269 where: short stacking energy: -137.881 Base-Backbone interact. energy: -0.588 local terms energy: -137.533872 where: bonds (distance) C4'-P energy: -21.202 bonds (distance) P-C4' energy: -27.175 flat angles C4'-P-C4' energy: -26.721 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -40.100 Dist. restrs. and SS energy: 4.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -517.417688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.417688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.933574 (E_RNA) where: Base-Base interactions energy: -392.103 where: short stacking energy: -148.133 Base-Backbone interact. energy: 1.662 local terms energy: -127.492021 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -24.683 flat angles C4'-P-C4' energy: -23.647 flat angles P-C4'-P energy: -15.029 tors. eta vs tors. theta energy: -38.073 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -441.656125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.656125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.201803 (E_RNA) where: Base-Base interactions energy: -328.926 where: short stacking energy: -111.398 Base-Backbone interact. energy: -0.523 local terms energy: -118.753656 where: bonds (distance) C4'-P energy: -23.207 bonds (distance) P-C4' energy: -27.810 flat angles C4'-P-C4' energy: -22.537 flat angles P-C4'-P energy: -13.878 tors. eta vs tors. theta energy: -31.322 Dist. restrs. and SS energy: 6.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -455.200389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.200389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.406292 (E_RNA) where: Base-Base interactions energy: -345.012 where: short stacking energy: -134.214 Base-Backbone interact. energy: 1.115 local terms energy: -118.509397 where: bonds (distance) C4'-P energy: -9.888 bonds (distance) P-C4' energy: -24.031 flat angles C4'-P-C4' energy: -26.784 flat angles P-C4'-P energy: -16.998 tors. eta vs tors. theta energy: -40.809 Dist. restrs. and SS energy: 7.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -392.000374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.000374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.948266 (E_RNA) where: Base-Base interactions energy: -304.262 where: short stacking energy: -112.991 Base-Backbone interact. energy: -0.365 local terms energy: -115.321329 where: bonds (distance) C4'-P energy: -16.100 bonds (distance) P-C4' energy: -26.318 flat angles C4'-P-C4' energy: -23.036 flat angles P-C4'-P energy: -17.379 tors. eta vs tors. theta energy: -32.488 Dist. restrs. and SS energy: 27.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -589.326837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.326837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.412366 (E_RNA) where: Base-Base interactions energy: -431.975 where: short stacking energy: -165.255 Base-Backbone interact. energy: -0.232 local terms energy: -157.207273 where: bonds (distance) C4'-P energy: -23.077 bonds (distance) P-C4' energy: -28.831 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: -47.367 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -554.764956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.764956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.097816 (E_RNA) where: Base-Base interactions energy: -416.568 where: short stacking energy: -149.408 Base-Backbone interact. energy: 1.641 local terms energy: -140.171023 where: bonds (distance) C4'-P energy: -20.584 bonds (distance) P-C4' energy: -33.654 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -15.655 tors. eta vs tors. theta energy: -39.119 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -563.758941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.758941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.510422 (E_RNA) where: Base-Base interactions energy: -413.856 where: short stacking energy: -149.036 Base-Backbone interact. energy: 0.599 local terms energy: -151.253927 where: bonds (distance) C4'-P energy: -28.017 bonds (distance) P-C4' energy: -26.359 flat angles C4'-P-C4' energy: -33.732 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -41.362 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -517.035524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.035524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.937330 (E_RNA) where: Base-Base interactions energy: -374.901 where: short stacking energy: -139.449 Base-Backbone interact. energy: -1.004 local terms energy: -146.890697 where: bonds (distance) C4'-P energy: -29.380 bonds (distance) P-C4' energy: -29.176 flat angles C4'-P-C4' energy: -28.051 flat angles P-C4'-P energy: -20.324 tors. eta vs tors. theta energy: -39.959 Dist. restrs. and SS energy: 4.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.858 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -527.358630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.358630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.079292 (E_RNA) where: Base-Base interactions energy: -380.001 where: short stacking energy: -147.521 Base-Backbone interact. energy: -0.507 local terms energy: -150.571545 where: bonds (distance) C4'-P energy: -27.683 bonds (distance) P-C4' energy: -24.319 flat angles C4'-P-C4' energy: -34.069 flat angles P-C4'-P energy: -21.855 tors. eta vs tors. theta energy: -42.646 Dist. restrs. and SS energy: 3.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -518.389476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.389476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.823666 (E_RNA) where: Base-Base interactions energy: -383.949 where: short stacking energy: -141.643 Base-Backbone interact. energy: 3.848 local terms energy: -138.723182 where: bonds (distance) C4'-P energy: -23.761 bonds (distance) P-C4' energy: -27.206 flat angles C4'-P-C4' energy: -29.265 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -37.497 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -473.416441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.416441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.422909 (E_RNA) where: Base-Base interactions energy: -341.246 where: short stacking energy: -125.373 Base-Backbone interact. energy: -0.155 local terms energy: -137.021952 where: bonds (distance) C4'-P energy: -28.155 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -26.945 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: -37.399 Dist. restrs. and SS energy: 5.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -468.845990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.845990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.602504 (E_RNA) where: Base-Base interactions energy: -350.192 where: short stacking energy: -131.903 Base-Backbone interact. energy: -0.646 local terms energy: -131.765014 where: bonds (distance) C4'-P energy: -27.549 bonds (distance) P-C4' energy: -20.689 flat angles C4'-P-C4' energy: -22.901 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: -38.636 Dist. restrs. and SS energy: 13.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -445.457743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.457743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.726176 (E_RNA) where: Base-Base interactions energy: -336.122 where: short stacking energy: -131.964 Base-Backbone interact. energy: -0.585 local terms energy: -117.019521 where: bonds (distance) C4'-P energy: -19.664 bonds (distance) P-C4' energy: -17.665 flat angles C4'-P-C4' energy: -26.909 flat angles P-C4'-P energy: -12.283 tors. eta vs tors. theta energy: -40.498 Dist. restrs. and SS energy: 8.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -445.188674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.188674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.479812 (E_RNA) where: Base-Base interactions energy: -344.244 where: short stacking energy: -127.724 Base-Backbone interact. energy: -1.001 local terms energy: -125.235125 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -24.493 flat angles C4'-P-C4' energy: -22.163 flat angles P-C4'-P energy: -16.715 tors. eta vs tors. theta energy: -38.717 Dist. restrs. and SS energy: 25.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -599.789619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.789619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.008879 (E_RNA) where: Base-Base interactions energy: -439.086 where: short stacking energy: -164.080 Base-Backbone interact. energy: -0.363 local terms energy: -160.559270 where: bonds (distance) C4'-P energy: -28.384 bonds (distance) P-C4' energy: -32.249 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -24.152 tors. eta vs tors. theta energy: -44.808 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -551.715884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.715884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.836301 (E_RNA) where: Base-Base interactions energy: -397.774 where: short stacking energy: -148.394 Base-Backbone interact. energy: -0.596 local terms energy: -154.466724 where: bonds (distance) C4'-P energy: -29.589 bonds (distance) P-C4' energy: -30.277 flat angles C4'-P-C4' energy: -32.637 flat angles P-C4'-P energy: -19.426 tors. eta vs tors. theta energy: -42.538 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -544.797245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.797245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.230952 (E_RNA) where: Base-Base interactions energy: -389.400 where: short stacking energy: -147.503 Base-Backbone interact. energy: -0.246 local terms energy: -155.585168 where: bonds (distance) C4'-P energy: -27.453 bonds (distance) P-C4' energy: -29.155 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -25.265 tors. eta vs tors. theta energy: -41.958 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -523.006094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.006094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.576058 (E_RNA) where: Base-Base interactions energy: -384.767 where: short stacking energy: -143.815 Base-Backbone interact. energy: 1.630 local terms energy: -142.439208 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -28.929 flat angles P-C4'-P energy: -23.141 tors. eta vs tors. theta energy: -40.286 Dist. restrs. and SS energy: 2.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -536.513959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.513959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.590857 (E_RNA) where: Base-Base interactions energy: -392.879 where: short stacking energy: -147.158 Base-Backbone interact. energy: 1.050 local terms energy: -147.761978 where: bonds (distance) C4'-P energy: -23.642 bonds (distance) P-C4' energy: -30.712 flat angles C4'-P-C4' energy: -31.144 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -40.121 Dist. restrs. and SS energy: 3.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -517.358499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.358499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.426052 (E_RNA) where: Base-Base interactions energy: -382.255 where: short stacking energy: -139.953 Base-Backbone interact. energy: -0.289 local terms energy: -135.881744 where: bonds (distance) C4'-P energy: -28.119 bonds (distance) P-C4' energy: -23.366 flat angles C4'-P-C4' energy: -28.171 flat angles P-C4'-P energy: -18.785 tors. eta vs tors. theta energy: -37.441 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -489.161999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.161999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.590828 (E_RNA) where: Base-Base interactions energy: -358.237 where: short stacking energy: -135.291 Base-Backbone interact. energy: -0.283 local terms energy: -136.071716 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -22.929 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -16.263 tors. eta vs tors. theta energy: -38.770 Dist. restrs. and SS energy: 5.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -455.236236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.236236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.184619 (E_RNA) where: Base-Base interactions energy: -341.024 where: short stacking energy: -132.095 Base-Backbone interact. energy: -0.566 local terms energy: -119.594962 where: bonds (distance) C4'-P energy: -18.516 bonds (distance) P-C4' energy: -23.197 flat angles C4'-P-C4' energy: -30.512 flat angles P-C4'-P energy: -11.819 tors. eta vs tors. theta energy: -35.551 Dist. restrs. and SS energy: 5.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -464.076695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.076695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.494344 (E_RNA) where: Base-Base interactions energy: -359.269 where: short stacking energy: -134.715 Base-Backbone interact. energy: -0.389 local terms energy: -129.835942 where: bonds (distance) C4'-P energy: -15.954 bonds (distance) P-C4' energy: -25.849 flat angles C4'-P-C4' energy: -25.442 flat angles P-C4'-P energy: -21.739 tors. eta vs tors. theta energy: -40.851 Dist. restrs. and SS energy: 25.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -443.901086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.901086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.368104 (E_RNA) where: Base-Base interactions energy: -328.831 where: short stacking energy: -126.060 Base-Backbone interact. energy: -0.960 local terms energy: -122.576724 where: bonds (distance) C4'-P energy: -18.833 bonds (distance) P-C4' energy: -20.516 flat angles C4'-P-C4' energy: -24.982 flat angles P-C4'-P energy: -20.279 tors. eta vs tors. theta energy: -37.967 Dist. restrs. and SS energy: 8.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -582.769152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.769152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.169765 (E_RNA) where: Base-Base interactions energy: -436.142 where: short stacking energy: -167.004 Base-Backbone interact. energy: -0.792 local terms energy: -146.235250 where: bonds (distance) C4'-P energy: -30.201 bonds (distance) P-C4' energy: -19.806 flat angles C4'-P-C4' energy: -29.756 flat angles P-C4'-P energy: -22.600 tors. eta vs tors. theta energy: -43.872 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -561.500928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.500928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.262292 (E_RNA) where: Base-Base interactions energy: -416.192 where: short stacking energy: -153.341 Base-Backbone interact. energy: -0.407 local terms energy: -145.663374 where: bonds (distance) C4'-P energy: -20.975 bonds (distance) P-C4' energy: -25.084 flat angles C4'-P-C4' energy: -34.438 flat angles P-C4'-P energy: -24.354 tors. eta vs tors. theta energy: -40.813 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -550.810166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.810166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.088492 (E_RNA) where: Base-Base interactions energy: -404.091 where: short stacking energy: -150.172 Base-Backbone interact. energy: 1.138 local terms energy: -149.135006 where: bonds (distance) C4'-P energy: -27.801 bonds (distance) P-C4' energy: -23.445 flat angles C4'-P-C4' energy: -33.065 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: -41.928 Dist. restrs. and SS energy: 1.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -557.189132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.189132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.462110 (E_RNA) where: Base-Base interactions energy: -415.444 where: short stacking energy: -161.150 Base-Backbone interact. energy: 1.511 local terms energy: -143.529087 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -34.605 flat angles P-C4'-P energy: -18.829 tors. eta vs tors. theta energy: -39.235 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -515.593251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.593251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.084866 (E_RNA) where: Base-Base interactions energy: -376.787 where: short stacking energy: -143.692 Base-Backbone interact. energy: -0.339 local terms energy: -143.959703 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -30.023 flat angles C4'-P-C4' energy: -27.446 flat angles P-C4'-P energy: -21.639 tors. eta vs tors. theta energy: -40.907 Dist. restrs. and SS energy: 5.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -520.219435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.219435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.748951 (E_RNA) where: Base-Base interactions energy: -389.804 where: short stacking energy: -146.589 Base-Backbone interact. energy: 0.213 local terms energy: -134.158186 where: bonds (distance) C4'-P energy: -22.891 bonds (distance) P-C4' energy: -21.842 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -19.124 tors. eta vs tors. theta energy: -37.876 Dist. restrs. and SS energy: 3.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -490.615584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.615584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.323427 (E_RNA) where: Base-Base interactions energy: -362.736 where: short stacking energy: -145.941 Base-Backbone interact. energy: -0.091 local terms energy: -137.496770 where: bonds (distance) C4'-P energy: -27.378 bonds (distance) P-C4' energy: -22.936 flat angles C4'-P-C4' energy: -30.166 flat angles P-C4'-P energy: -18.354 tors. eta vs tors. theta energy: -38.663 Dist. restrs. and SS energy: 9.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -463.181488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.181488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.754774 (E_RNA) where: Base-Base interactions energy: -355.384 where: short stacking energy: -137.271 Base-Backbone interact. energy: -0.578 local terms energy: -127.792619 where: bonds (distance) C4'-P energy: -9.961 bonds (distance) P-C4' energy: -25.456 flat angles C4'-P-C4' energy: -26.711 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: -43.265 Dist. restrs. and SS energy: 20.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -445.806263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.806263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.301218 (E_RNA) where: Base-Base interactions energy: -328.054 where: short stacking energy: -127.320 Base-Backbone interact. energy: -0.787 local terms energy: -123.460595 where: bonds (distance) C4'-P energy: -19.565 bonds (distance) P-C4' energy: -21.895 flat angles C4'-P-C4' energy: -27.905 flat angles P-C4'-P energy: -14.521 tors. eta vs tors. theta energy: -39.575 Dist. restrs. and SS energy: 6.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -449.419603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.419603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.009902 (E_RNA) where: Base-Base interactions energy: -329.646 where: short stacking energy: -134.434 Base-Backbone interact. energy: -0.659 local terms energy: -127.704630 where: bonds (distance) C4'-P energy: -21.347 bonds (distance) P-C4' energy: -15.962 flat angles C4'-P-C4' energy: -30.305 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -38.817 Dist. restrs. and SS energy: 8.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -596.677188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.677188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.922519 (E_RNA) where: Base-Base interactions energy: -438.900 where: short stacking energy: -166.065 Base-Backbone interact. energy: -0.110 local terms energy: -158.242123 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -32.540 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -25.576 tors. eta vs tors. theta energy: -45.824 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -560.952372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.952372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.117873 (E_RNA) where: Base-Base interactions energy: -416.343 where: short stacking energy: -155.235 Base-Backbone interact. energy: -0.432 local terms energy: -144.342796 where: bonds (distance) C4'-P energy: -23.739 bonds (distance) P-C4' energy: -29.338 flat angles C4'-P-C4' energy: -30.599 flat angles P-C4'-P energy: -17.645 tors. eta vs tors. theta energy: -43.022 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -565.142515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.142515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.524232 (E_RNA) where: Base-Base interactions energy: -416.417 where: short stacking energy: -155.879 Base-Backbone interact. energy: 0.653 local terms energy: -149.760833 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -26.975 flat angles C4'-P-C4' energy: -28.683 flat angles P-C4'-P energy: -26.574 tors. eta vs tors. theta energy: -41.178 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -538.886586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.886586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.174763 (E_RNA) where: Base-Base interactions energy: -397.437 where: short stacking energy: -143.722 Base-Backbone interact. energy: -0.362 local terms energy: -141.374903 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -29.667 flat angles C4'-P-C4' energy: -23.699 flat angles P-C4'-P energy: -23.308 tors. eta vs tors. theta energy: -39.731 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -517.464574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.464574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.137651 (E_RNA) where: Base-Base interactions energy: -392.841 where: short stacking energy: -146.607 Base-Backbone interact. energy: -0.117 local terms energy: -125.179933 where: bonds (distance) C4'-P energy: -21.265 bonds (distance) P-C4' energy: -14.363 flat angles C4'-P-C4' energy: -33.101 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -35.976 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -511.137965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.137965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.427683 (E_RNA) where: Base-Base interactions energy: -380.888 where: short stacking energy: -146.638 Base-Backbone interact. energy: -0.633 local terms energy: -134.906184 where: bonds (distance) C4'-P energy: -21.089 bonds (distance) P-C4' energy: -28.835 flat angles C4'-P-C4' energy: -31.806 flat angles P-C4'-P energy: -12.296 tors. eta vs tors. theta energy: -40.880 Dist. restrs. and SS energy: 5.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -483.946827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.946827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.552154 (E_RNA) where: Base-Base interactions energy: -354.145 where: short stacking energy: -134.020 Base-Backbone interact. energy: -0.499 local terms energy: -135.907471 where: bonds (distance) C4'-P energy: -25.875 bonds (distance) P-C4' energy: -26.987 flat angles C4'-P-C4' energy: -26.954 flat angles P-C4'-P energy: -14.406 tors. eta vs tors. theta energy: -41.687 Dist. restrs. and SS energy: 6.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -467.901011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.901011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.783833 (E_RNA) where: Base-Base interactions energy: -367.299 where: short stacking energy: -136.111 Base-Backbone interact. energy: -0.733 local terms energy: -121.752143 where: bonds (distance) C4'-P energy: -15.448 bonds (distance) P-C4' energy: -24.541 flat angles C4'-P-C4' energy: -29.269 flat angles P-C4'-P energy: -16.152 tors. eta vs tors. theta energy: -36.342 Dist. restrs. and SS energy: 21.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -491.047711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.047711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.834335 (E_RNA) where: Base-Base interactions energy: -380.587 where: short stacking energy: -140.576 Base-Backbone interact. energy: 0.222 local terms energy: -118.469770 where: bonds (distance) C4'-P energy: -14.838 bonds (distance) P-C4' energy: -21.713 flat angles C4'-P-C4' energy: -25.851 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: -35.618 Dist. restrs. and SS energy: 7.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -455.829583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.829583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.488838 (E_RNA) where: Base-Base interactions energy: -342.933 where: short stacking energy: -129.083 Base-Backbone interact. energy: 0.946 local terms energy: -121.501606 where: bonds (distance) C4'-P energy: -18.722 bonds (distance) P-C4' energy: -20.489 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -13.954 tors. eta vs tors. theta energy: -38.046 Dist. restrs. and SS energy: 7.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -583.120766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.120766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.444583 (E_RNA) where: Base-Base interactions energy: -430.785 where: short stacking energy: -161.776 Base-Backbone interact. energy: 0.691 local terms energy: -153.913358 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -29.440 flat angles C4'-P-C4' energy: -29.122 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -46.730 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.562 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -571.487379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.487379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.942938 (E_RNA) where: Base-Base interactions energy: -424.876 where: short stacking energy: -159.408 Base-Backbone interact. energy: -0.037 local terms energy: -147.029422 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -30.516 flat angles C4'-P-C4' energy: -29.468 flat angles P-C4'-P energy: -21.553 tors. eta vs tors. theta energy: -39.883 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -553.120230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.120230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.348622 (E_RNA) where: Base-Base interactions energy: -409.869 where: short stacking energy: -156.472 Base-Backbone interact. energy: 0.434 local terms energy: -143.913864 where: bonds (distance) C4'-P energy: -24.204 bonds (distance) P-C4' energy: -33.402 flat angles C4'-P-C4' energy: -26.003 flat angles P-C4'-P energy: -18.487 tors. eta vs tors. theta energy: -41.817 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -526.961668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.961668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.026041 (E_RNA) where: Base-Base interactions energy: -395.535 where: short stacking energy: -148.305 Base-Backbone interact. energy: 1.088 local terms energy: -133.579432 where: bonds (distance) C4'-P energy: -22.111 bonds (distance) P-C4' energy: -23.374 flat angles C4'-P-C4' energy: -30.866 flat angles P-C4'-P energy: -19.037 tors. eta vs tors. theta energy: -38.192 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -535.325578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.325578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.489773 (E_RNA) where: Base-Base interactions energy: -406.161 where: short stacking energy: -148.080 Base-Backbone interact. energy: -0.007 local terms energy: -129.322225 where: bonds (distance) C4'-P energy: -21.984 bonds (distance) P-C4' energy: -29.564 flat angles C4'-P-C4' energy: -23.959 flat angles P-C4'-P energy: -12.689 tors. eta vs tors. theta energy: -41.127 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -496.052077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.052077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.046061 (E_RNA) where: Base-Base interactions energy: -368.281 where: short stacking energy: -144.891 Base-Backbone interact. energy: -0.993 local terms energy: -136.772142 where: bonds (distance) C4'-P energy: -27.619 bonds (distance) P-C4' energy: -23.215 flat angles C4'-P-C4' energy: -26.722 flat angles P-C4'-P energy: -18.975 tors. eta vs tors. theta energy: -40.241 Dist. restrs. and SS energy: 9.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -512.759718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.759718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.359658 (E_RNA) where: Base-Base interactions energy: -383.851 where: short stacking energy: -141.962 Base-Backbone interact. energy: -0.288 local terms energy: -133.219958 where: bonds (distance) C4'-P energy: -16.925 bonds (distance) P-C4' energy: -28.342 flat angles C4'-P-C4' energy: -27.200 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -39.609 Dist. restrs. and SS energy: 4.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -501.684289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.684289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.018002 (E_RNA) where: Base-Base interactions energy: -383.532 where: short stacking energy: -145.520 Base-Backbone interact. energy: -0.336 local terms energy: -118.150549 where: bonds (distance) C4'-P energy: -18.866 bonds (distance) P-C4' energy: -18.202 flat angles C4'-P-C4' energy: -19.433 flat angles P-C4'-P energy: -18.328 tors. eta vs tors. theta energy: -43.321 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -472.310936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.310936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.694663 (E_RNA) where: Base-Base interactions energy: -367.607 where: short stacking energy: -146.138 Base-Backbone interact. energy: -0.497 local terms energy: -126.590369 where: bonds (distance) C4'-P energy: -18.459 bonds (distance) P-C4' energy: -29.342 flat angles C4'-P-C4' energy: -23.233 flat angles P-C4'-P energy: -13.426 tors. eta vs tors. theta energy: -42.131 Dist. restrs. and SS energy: 22.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -449.610932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.610932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.731547 (E_RNA) where: Base-Base interactions energy: -325.860 where: short stacking energy: -116.087 Base-Backbone interact. energy: -0.211 local terms energy: -131.660226 where: bonds (distance) C4'-P energy: -23.383 bonds (distance) P-C4' energy: -24.192 flat angles C4'-P-C4' energy: -28.424 flat angles P-C4'-P energy: -19.998 tors. eta vs tors. theta energy: -35.663 Dist. restrs. and SS energy: 8.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -591.646173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.646173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.069772 (E_RNA) where: Base-Base interactions energy: -428.852 where: short stacking energy: -162.456 Base-Backbone interact. energy: -0.567 local terms energy: -163.115094 where: bonds (distance) C4'-P energy: -29.401 bonds (distance) P-C4' energy: -31.774 flat angles C4'-P-C4' energy: -31.260 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -47.925 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -559.383791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.383791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.655958 (E_RNA) where: Base-Base interactions energy: -413.191 where: short stacking energy: -156.983 Base-Backbone interact. energy: -0.154 local terms energy: -146.311224 where: bonds (distance) C4'-P energy: -15.814 bonds (distance) P-C4' energy: -30.591 flat angles C4'-P-C4' energy: -32.784 flat angles P-C4'-P energy: -26.655 tors. eta vs tors. theta energy: -40.467 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -552.888929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.888929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.327817 (E_RNA) where: Base-Base interactions energy: -418.336 where: short stacking energy: -156.617 Base-Backbone interact. energy: 2.899 local terms energy: -137.890241 where: bonds (distance) C4'-P energy: -23.433 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -28.805 flat angles P-C4'-P energy: -20.322 tors. eta vs tors. theta energy: -40.086 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -522.922543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.922543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.117794 (E_RNA) where: Base-Base interactions energy: -396.767 where: short stacking energy: -147.612 Base-Backbone interact. energy: 0.761 local terms energy: -127.112171 where: bonds (distance) C4'-P energy: -21.063 bonds (distance) P-C4' energy: -19.984 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -19.870 tors. eta vs tors. theta energy: -35.312 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -485.504841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.504841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.276815 (E_RNA) where: Base-Base interactions energy: -361.114 where: short stacking energy: -138.581 Base-Backbone interact. energy: -0.022 local terms energy: -132.140204 where: bonds (distance) C4'-P energy: -26.936 bonds (distance) P-C4' energy: -25.625 flat angles C4'-P-C4' energy: -24.722 flat angles P-C4'-P energy: -18.889 tors. eta vs tors. theta energy: -35.969 Dist. restrs. and SS energy: 7.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -528.334268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.334268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.673420 (E_RNA) where: Base-Base interactions energy: -378.406 where: short stacking energy: -134.763 Base-Backbone interact. energy: -1.315 local terms energy: -150.952329 where: bonds (distance) C4'-P energy: -23.872 bonds (distance) P-C4' energy: -31.883 flat angles C4'-P-C4' energy: -34.710 flat angles P-C4'-P energy: -21.508 tors. eta vs tors. theta energy: -38.979 Dist. restrs. and SS energy: 2.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -512.759935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.759935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.080776 (E_RNA) where: Base-Base interactions energy: -380.417 where: short stacking energy: -133.439 Base-Backbone interact. energy: -1.101 local terms energy: -131.562501 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -22.178 flat angles C4'-P-C4' energy: -24.580 flat angles P-C4'-P energy: -21.053 tors. eta vs tors. theta energy: -40.457 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -509.818300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.818300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.576538 (E_RNA) where: Base-Base interactions energy: -377.517 where: short stacking energy: -141.219 Base-Backbone interact. energy: -0.848 local terms energy: -133.211932 where: bonds (distance) C4'-P energy: -17.818 bonds (distance) P-C4' energy: -23.555 flat angles C4'-P-C4' energy: -28.836 flat angles P-C4'-P energy: -20.542 tors. eta vs tors. theta energy: -42.460 Dist. restrs. and SS energy: 1.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -476.486660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.486660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.291692 (E_RNA) where: Base-Base interactions energy: -364.517 where: short stacking energy: -143.821 Base-Backbone interact. energy: -0.120 local terms energy: -133.655326 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -21.431 flat angles C4'-P-C4' energy: -28.204 flat angles P-C4'-P energy: -19.512 tors. eta vs tors. theta energy: -41.565 Dist. restrs. and SS energy: 21.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -437.571307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.571307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.145591 (E_RNA) where: Base-Base interactions energy: -329.521 where: short stacking energy: -125.642 Base-Backbone interact. energy: 0.087 local terms energy: -114.711474 where: bonds (distance) C4'-P energy: -19.807 bonds (distance) P-C4' energy: -29.022 flat angles C4'-P-C4' energy: -15.942 flat angles P-C4'-P energy: -12.848 tors. eta vs tors. theta energy: -37.093 Dist. restrs. and SS energy: 6.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -596.795628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.795628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.936634 (E_RNA) where: Base-Base interactions energy: -438.273 where: short stacking energy: -164.664 Base-Backbone interact. energy: -0.239 local terms energy: -158.424255 where: bonds (distance) C4'-P energy: -31.467 bonds (distance) P-C4' energy: -28.702 flat angles C4'-P-C4' energy: -28.737 flat angles P-C4'-P energy: -23.138 tors. eta vs tors. theta energy: -46.381 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -565.543395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.543395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.845067 (E_RNA) where: Base-Base interactions energy: -412.746 where: short stacking energy: -156.471 Base-Backbone interact. energy: -0.427 local terms energy: -152.672294 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -30.287 flat angles C4'-P-C4' energy: -33.494 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -41.175 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -557.975999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.975999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.969969 (E_RNA) where: Base-Base interactions energy: -410.246 where: short stacking energy: -150.975 Base-Backbone interact. energy: 4.546 local terms energy: -153.269907 where: bonds (distance) C4'-P energy: -31.621 bonds (distance) P-C4' energy: -22.539 flat angles C4'-P-C4' energy: -33.648 flat angles P-C4'-P energy: -23.871 tors. eta vs tors. theta energy: -41.591 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -528.094554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.094554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.772205 (E_RNA) where: Base-Base interactions energy: -391.811 where: short stacking energy: -147.121 Base-Backbone interact. energy: 3.130 local terms energy: -140.091268 where: bonds (distance) C4'-P energy: -30.085 bonds (distance) P-C4' energy: -24.142 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -16.606 tors. eta vs tors. theta energy: -37.963 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -488.134366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.134366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.083562 (E_RNA) where: Base-Base interactions energy: -374.080 where: short stacking energy: -143.274 Base-Backbone interact. energy: -0.045 local terms energy: -122.957835 where: bonds (distance) C4'-P energy: -20.133 bonds (distance) P-C4' energy: -23.199 flat angles C4'-P-C4' energy: -26.526 flat angles P-C4'-P energy: -16.111 tors. eta vs tors. theta energy: -36.990 Dist. restrs. and SS energy: 8.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -537.022587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.022587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.549944 (E_RNA) where: Base-Base interactions energy: -398.675 where: short stacking energy: -143.512 Base-Backbone interact. energy: 2.075 local terms energy: -140.950032 where: bonds (distance) C4'-P energy: -24.146 bonds (distance) P-C4' energy: -29.206 flat angles C4'-P-C4' energy: -29.060 flat angles P-C4'-P energy: -19.625 tors. eta vs tors. theta energy: -38.914 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -520.990931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.990931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.736715 (E_RNA) where: Base-Base interactions energy: -376.456 where: short stacking energy: -143.915 Base-Backbone interact. energy: -0.134 local terms energy: -146.147054 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -30.996 flat angles C4'-P-C4' energy: -23.912 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -43.668 Dist. restrs. and SS energy: 1.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -480.018611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.018611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.668298 (E_RNA) where: Base-Base interactions energy: -372.748 where: short stacking energy: -144.691 Base-Backbone interact. energy: -0.508 local terms energy: -132.412460 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -23.192 flat angles C4'-P-C4' energy: -30.807 flat angles P-C4'-P energy: -17.726 tors. eta vs tors. theta energy: -39.842 Dist. restrs. and SS energy: 25.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -484.713034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.713034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.564974 (E_RNA) where: Base-Base interactions energy: -365.029 where: short stacking energy: -136.808 Base-Backbone interact. energy: -0.504 local terms energy: -128.031971 where: bonds (distance) C4'-P energy: -22.444 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -26.522 flat angles P-C4'-P energy: -14.970 tors. eta vs tors. theta energy: -38.517 Dist. restrs. and SS energy: 8.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -448.272766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.272766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.636730 (E_RNA) where: Base-Base interactions energy: -334.818 where: short stacking energy: -135.120 Base-Backbone interact. energy: -0.367 local terms energy: -119.451213 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -20.418 flat angles C4'-P-C4' energy: -21.598 flat angles P-C4'-P energy: -19.495 tors. eta vs tors. theta energy: -36.512 Dist. restrs. and SS energy: 6.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -584.779400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.779400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.057106 (E_RNA) where: Base-Base interactions energy: -431.676 where: short stacking energy: -164.323 Base-Backbone interact. energy: -0.467 local terms energy: -152.913982 where: bonds (distance) C4'-P energy: -28.442 bonds (distance) P-C4' energy: -28.348 flat angles C4'-P-C4' energy: -33.763 flat angles P-C4'-P energy: -18.767 tors. eta vs tors. theta energy: -43.595 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -565.850822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.850822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.066328 (E_RNA) where: Base-Base interactions energy: -411.450 where: short stacking energy: -151.532 Base-Backbone interact. energy: -0.274 local terms energy: -154.342404 where: bonds (distance) C4'-P energy: -29.956 bonds (distance) P-C4' energy: -29.921 flat angles C4'-P-C4' energy: -32.485 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: -40.835 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -549.778877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.778877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.250982 (E_RNA) where: Base-Base interactions energy: -405.325 where: short stacking energy: -146.428 Base-Backbone interact. energy: -0.148 local terms energy: -144.777700 where: bonds (distance) C4'-P energy: -25.774 bonds (distance) P-C4' energy: -26.145 flat angles C4'-P-C4' energy: -32.092 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -41.328 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -556.636538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.636538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.636643 (E_RNA) where: Base-Base interactions energy: -407.003 where: short stacking energy: -151.865 Base-Backbone interact. energy: -2.413 local terms energy: -148.220242 where: bonds (distance) C4'-P energy: -25.760 bonds (distance) P-C4' energy: -29.225 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -41.279 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -538.404301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.404301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.122320 (E_RNA) where: Base-Base interactions energy: -389.005 where: short stacking energy: -150.428 Base-Backbone interact. energy: -0.335 local terms energy: -149.782675 where: bonds (distance) C4'-P energy: -21.182 bonds (distance) P-C4' energy: -29.518 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -25.666 tors. eta vs tors. theta energy: -41.860 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -465.503763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.503763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.928848 (E_RNA) where: Base-Base interactions energy: -349.538 where: short stacking energy: -136.604 Base-Backbone interact. energy: 0.032 local terms energy: -125.423411 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -23.249 flat angles C4'-P-C4' energy: -26.379 flat angles P-C4'-P energy: -17.888 tors. eta vs tors. theta energy: -33.001 Dist. restrs. and SS energy: 9.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -526.680507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.680507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.059170 (E_RNA) where: Base-Base interactions energy: -388.515 where: short stacking energy: -143.230 Base-Backbone interact. energy: -0.691 local terms energy: -139.853530 where: bonds (distance) C4'-P energy: -18.995 bonds (distance) P-C4' energy: -22.648 flat angles C4'-P-C4' energy: -31.804 flat angles P-C4'-P energy: -25.017 tors. eta vs tors. theta energy: -41.390 Dist. restrs. and SS energy: 2.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -478.513890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.513890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.298811 (E_RNA) where: Base-Base interactions energy: -360.487 where: short stacking energy: -134.026 Base-Backbone interact. energy: -0.453 local terms energy: -138.358573 where: bonds (distance) C4'-P energy: -21.552 bonds (distance) P-C4' energy: -26.426 flat angles C4'-P-C4' energy: -27.152 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -42.841 Dist. restrs. and SS energy: 20.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -468.850825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.850825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.315699 (E_RNA) where: Base-Base interactions energy: -347.254 where: short stacking energy: -131.101 Base-Backbone interact. energy: 1.616 local terms energy: -128.677607 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -21.699 flat angles C4'-P-C4' energy: -24.913 flat angles P-C4'-P energy: -16.214 tors. eta vs tors. theta energy: -43.365 Dist. restrs. and SS energy: 5.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -482.250147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.250147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.448845 (E_RNA) where: Base-Base interactions energy: -359.459 where: short stacking energy: -138.152 Base-Backbone interact. energy: -0.009 local terms energy: -127.980454 where: bonds (distance) C4'-P energy: -18.528 bonds (distance) P-C4' energy: -25.694 flat angles C4'-P-C4' energy: -27.467 flat angles P-C4'-P energy: -16.533 tors. eta vs tors. theta energy: -39.759 Dist. restrs. and SS energy: 5.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -587.668900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.668900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.091220 (E_RNA) where: Base-Base interactions energy: -425.644 where: short stacking energy: -162.543 Base-Backbone interact. energy: -0.211 local terms energy: -163.214654 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -27.109 flat angles C4'-P-C4' energy: -34.970 flat angles P-C4'-P energy: -26.525 tors. eta vs tors. theta energy: -47.323 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.979 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -564.368867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.368867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.141434 (E_RNA) where: Base-Base interactions energy: -419.643 where: short stacking energy: -154.118 Base-Backbone interact. energy: -1.884 local terms energy: -143.615398 where: bonds (distance) C4'-P energy: -29.636 bonds (distance) P-C4' energy: -24.792 flat angles C4'-P-C4' energy: -29.644 flat angles P-C4'-P energy: -20.444 tors. eta vs tors. theta energy: -39.100 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -561.626941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.626941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.452737 (E_RNA) where: Base-Base interactions energy: -408.847 where: short stacking energy: -157.987 Base-Backbone interact. energy: -0.301 local terms energy: -153.305147 where: bonds (distance) C4'-P energy: -24.987 bonds (distance) P-C4' energy: -33.675 flat angles C4'-P-C4' energy: -30.974 flat angles P-C4'-P energy: -20.274 tors. eta vs tors. theta energy: -43.395 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -547.784009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.784009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.721126 (E_RNA) where: Base-Base interactions energy: -397.795 where: short stacking energy: -145.946 Base-Backbone interact. energy: -0.897 local terms energy: -150.028584 where: bonds (distance) C4'-P energy: -22.589 bonds (distance) P-C4' energy: -28.577 flat angles C4'-P-C4' energy: -33.324 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -43.341 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -536.777000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.777000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.437827 (E_RNA) where: Base-Base interactions energy: -403.227 where: short stacking energy: -152.339 Base-Backbone interact. energy: 1.126 local terms energy: -135.336836 where: bonds (distance) C4'-P energy: -19.380 bonds (distance) P-C4' energy: -25.620 flat angles C4'-P-C4' energy: -29.213 flat angles P-C4'-P energy: -20.592 tors. eta vs tors. theta energy: -40.531 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -536.105822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.105822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.792770 (E_RNA) where: Base-Base interactions energy: -402.576 where: short stacking energy: -154.549 Base-Backbone interact. energy: -0.024 local terms energy: -134.192387 where: bonds (distance) C4'-P energy: -19.258 bonds (distance) P-C4' energy: -24.534 flat angles C4'-P-C4' energy: -27.638 flat angles P-C4'-P energy: -16.793 tors. eta vs tors. theta energy: -45.969 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -457.361908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.361908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.627039 (E_RNA) where: Base-Base interactions energy: -344.563 where: short stacking energy: -135.035 Base-Backbone interact. energy: -1.093 local terms energy: -121.971668 where: bonds (distance) C4'-P energy: -23.964 bonds (distance) P-C4' energy: -29.048 flat angles C4'-P-C4' energy: -16.981 flat angles P-C4'-P energy: -19.701 tors. eta vs tors. theta energy: -32.278 Dist. restrs. and SS energy: 10.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -462.056059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.056059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.658295 (E_RNA) where: Base-Base interactions energy: -338.855 where: short stacking energy: -125.283 Base-Backbone interact. energy: 1.377 local terms energy: -131.179744 where: bonds (distance) C4'-P energy: -18.352 bonds (distance) P-C4' energy: -31.960 flat angles C4'-P-C4' energy: -22.416 flat angles P-C4'-P energy: -17.540 tors. eta vs tors. theta energy: -40.911 Dist. restrs. and SS energy: 6.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -484.699358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.699358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.183765 (E_RNA) where: Base-Base interactions energy: -378.097 where: short stacking energy: -146.737 Base-Backbone interact. energy: -0.845 local terms energy: -125.241576 where: bonds (distance) C4'-P energy: -21.101 bonds (distance) P-C4' energy: -14.928 flat angles C4'-P-C4' energy: -27.528 flat angles P-C4'-P energy: -17.074 tors. eta vs tors. theta energy: -44.610 Dist. restrs. and SS energy: 19.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -491.627305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.627305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.782679 (E_RNA) where: Base-Base interactions energy: -359.387 where: short stacking energy: -128.255 Base-Backbone interact. energy: -1.495 local terms energy: -137.900707 where: bonds (distance) C4'-P energy: -30.305 bonds (distance) P-C4' energy: -18.734 flat angles C4'-P-C4' energy: -25.072 flat angles P-C4'-P energy: -24.080 tors. eta vs tors. theta energy: -39.710 Dist. restrs. and SS energy: 7.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -583.130262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.130262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.285302 (E_RNA) where: Base-Base interactions energy: -426.825 where: short stacking energy: -161.689 Base-Backbone interact. energy: -0.255 local terms energy: -160.297641 where: bonds (distance) C4'-P energy: -30.838 bonds (distance) P-C4' energy: -28.557 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -45.298 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.093 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -566.282379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.282379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.907996 (E_RNA) where: Base-Base interactions energy: -412.220 where: short stacking energy: -158.201 Base-Backbone interact. energy: 0.416 local terms energy: -155.104025 where: bonds (distance) C4'-P energy: -28.810 bonds (distance) P-C4' energy: -26.939 flat angles C4'-P-C4' energy: -30.577 flat angles P-C4'-P energy: -28.489 tors. eta vs tors. theta energy: -40.289 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -563.587173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.587173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.898236 (E_RNA) where: Base-Base interactions energy: -400.917 where: short stacking energy: -155.132 Base-Backbone interact. energy: -0.324 local terms energy: -162.657533 where: bonds (distance) C4'-P energy: -28.035 bonds (distance) P-C4' energy: -33.309 flat angles C4'-P-C4' energy: -32.888 flat angles P-C4'-P energy: -25.722 tors. eta vs tors. theta energy: -42.704 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -550.818033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.818033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.077486 (E_RNA) where: Base-Base interactions energy: -409.395 where: short stacking energy: -154.221 Base-Backbone interact. energy: 2.546 local terms energy: -145.227914 where: bonds (distance) C4'-P energy: -27.178 bonds (distance) P-C4' energy: -27.002 flat angles C4'-P-C4' energy: -29.086 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -40.029 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -560.226758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.226758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.465031 (E_RNA) where: Base-Base interactions energy: -412.302 where: short stacking energy: -154.660 Base-Backbone interact. energy: 0.430 local terms energy: -148.593525 where: bonds (distance) C4'-P energy: -26.178 bonds (distance) P-C4' energy: -26.366 flat angles C4'-P-C4' energy: -34.683 flat angles P-C4'-P energy: -18.431 tors. eta vs tors. theta energy: -42.935 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -527.302262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.302262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.439024 (E_RNA) where: Base-Base interactions energy: -392.129 where: short stacking energy: -144.283 Base-Backbone interact. energy: -0.124 local terms energy: -137.186775 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -23.826 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -38.880 Dist. restrs. and SS energy: 2.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -481.935621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.935621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.244651 (E_RNA) where: Base-Base interactions energy: -354.077 where: short stacking energy: -137.435 Base-Backbone interact. energy: 2.916 local terms energy: -144.083451 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -28.826 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -17.486 tors. eta vs tors. theta energy: -42.798 Dist. restrs. and SS energy: 13.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -461.597811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.597811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.299590 (E_RNA) where: Base-Base interactions energy: -340.971 where: short stacking energy: -128.409 Base-Backbone interact. energy: -0.769 local terms energy: -127.688874 where: bonds (distance) C4'-P energy: -24.249 bonds (distance) P-C4' energy: -26.878 flat angles C4'-P-C4' energy: -25.112 flat angles P-C4'-P energy: -19.422 tors. eta vs tors. theta energy: -32.028 Dist. restrs. and SS energy: 7.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -481.750350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.750350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.562841 (E_RNA) where: Base-Base interactions energy: -371.015 where: short stacking energy: -148.121 Base-Backbone interact. energy: -0.142 local terms energy: -132.405575 where: bonds (distance) C4'-P energy: -24.150 bonds (distance) P-C4' energy: -21.430 flat angles C4'-P-C4' energy: -25.924 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -39.358 Dist. restrs. and SS energy: 21.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -484.660369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.660369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.893718 (E_RNA) where: Base-Base interactions energy: -351.667 where: short stacking energy: -132.044 Base-Backbone interact. energy: -0.971 local terms energy: -136.255394 where: bonds (distance) C4'-P energy: -26.876 bonds (distance) P-C4' energy: -28.468 flat angles C4'-P-C4' energy: -22.966 flat angles P-C4'-P energy: -18.733 tors. eta vs tors. theta energy: -39.212 Dist. restrs. and SS energy: 4.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -591.790072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.790072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.952622 (E_RNA) where: Base-Base interactions energy: -430.118 where: short stacking energy: -165.281 Base-Backbone interact. energy: -0.172 local terms energy: -161.662373 where: bonds (distance) C4'-P energy: -30.703 bonds (distance) P-C4' energy: -26.423 flat angles C4'-P-C4' energy: -32.508 flat angles P-C4'-P energy: -25.601 tors. eta vs tors. theta energy: -46.427 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -565.073259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.073259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.402830 (E_RNA) where: Base-Base interactions energy: -418.913 where: short stacking energy: -159.700 Base-Backbone interact. energy: -0.164 local terms energy: -146.325891 where: bonds (distance) C4'-P energy: -29.186 bonds (distance) P-C4' energy: -23.015 flat angles C4'-P-C4' energy: -31.744 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: -41.957 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -561.274410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.274410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.823921 (E_RNA) where: Base-Base interactions energy: -409.110 where: short stacking energy: -153.339 Base-Backbone interact. energy: -0.339 local terms energy: -152.374949 where: bonds (distance) C4'-P energy: -30.776 bonds (distance) P-C4' energy: -25.259 flat angles C4'-P-C4' energy: -34.234 flat angles P-C4'-P energy: -19.726 tors. eta vs tors. theta energy: -42.381 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -577.474640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.474640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.576442 (E_RNA) where: Base-Base interactions energy: -427.760 where: short stacking energy: -165.421 Base-Backbone interact. energy: -0.968 local terms energy: -148.848561 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -27.912 flat angles C4'-P-C4' energy: -28.036 flat angles P-C4'-P energy: -25.373 tors. eta vs tors. theta energy: -42.149 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -544.106419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.106419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.540144 (E_RNA) where: Base-Base interactions energy: -415.414 where: short stacking energy: -157.708 Base-Backbone interact. energy: -0.565 local terms energy: -128.561693 where: bonds (distance) C4'-P energy: -18.555 bonds (distance) P-C4' energy: -23.280 flat angles C4'-P-C4' energy: -29.064 flat angles P-C4'-P energy: -16.309 tors. eta vs tors. theta energy: -41.355 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -532.009942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.009942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.115109 (E_RNA) where: Base-Base interactions energy: -384.112 where: short stacking energy: -144.386 Base-Backbone interact. energy: -0.164 local terms energy: -148.839970 where: bonds (distance) C4'-P energy: -27.401 bonds (distance) P-C4' energy: -26.680 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -26.209 tors. eta vs tors. theta energy: -37.316 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -483.064557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.064557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.735803 (E_RNA) where: Base-Base interactions energy: -363.423 where: short stacking energy: -142.309 Base-Backbone interact. energy: -0.399 local terms energy: -130.913314 where: bonds (distance) C4'-P energy: -23.297 bonds (distance) P-C4' energy: -19.349 flat angles C4'-P-C4' energy: -28.556 flat angles P-C4'-P energy: -15.095 tors. eta vs tors. theta energy: -44.618 Dist. restrs. and SS energy: 11.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -482.607427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.607427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.151394 (E_RNA) where: Base-Base interactions energy: -360.303 where: short stacking energy: -136.304 Base-Backbone interact. energy: -1.240 local terms energy: -143.607536 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -23.452 flat angles C4'-P-C4' energy: -27.269 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -43.956 Dist. restrs. and SS energy: 22.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -435.680180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.680180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.597154 (E_RNA) where: Base-Base interactions energy: -327.005 where: short stacking energy: -130.829 Base-Backbone interact. energy: 0.323 local terms energy: -121.920785 where: bonds (distance) C4'-P energy: -23.272 bonds (distance) P-C4' energy: -18.980 flat angles C4'-P-C4' energy: -27.657 flat angles P-C4'-P energy: -14.491 tors. eta vs tors. theta energy: -37.520 Dist. restrs. and SS energy: 11.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.005 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -492.442893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.442893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.077527 (E_RNA) where: Base-Base interactions energy: -374.729 where: short stacking energy: -141.463 Base-Backbone interact. energy: -0.706 local terms energy: -120.642513 where: bonds (distance) C4'-P energy: -16.514 bonds (distance) P-C4' energy: -22.221 flat angles C4'-P-C4' energy: -28.046 flat angles P-C4'-P energy: -14.369 tors. eta vs tors. theta energy: -39.493 Dist. restrs. and SS energy: 3.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -594.159145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.159145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.436320 (E_RNA) where: Base-Base interactions energy: -432.412 where: short stacking energy: -166.000 Base-Backbone interact. energy: -0.783 local terms energy: -161.594423 where: bonds (distance) C4'-P energy: -30.586 bonds (distance) P-C4' energy: -29.268 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -25.900 tors. eta vs tors. theta energy: -45.155 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -564.409966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.409966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.593208 (E_RNA) where: Base-Base interactions energy: -422.259 where: short stacking energy: -157.369 Base-Backbone interact. energy: 1.251 local terms energy: -143.584918 where: bonds (distance) C4'-P energy: -28.544 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -27.194 flat angles P-C4'-P energy: -20.773 tors. eta vs tors. theta energy: -39.044 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -587.791300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.791300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.117234 (E_RNA) where: Base-Base interactions energy: -439.025 where: short stacking energy: -167.112 Base-Backbone interact. energy: -0.263 local terms energy: -148.829808 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -21.005 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -23.891 tors. eta vs tors. theta energy: -46.686 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -550.933116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.933116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.467404 (E_RNA) where: Base-Base interactions energy: -410.161 where: short stacking energy: -153.400 Base-Backbone interact. energy: -0.455 local terms energy: -140.851253 where: bonds (distance) C4'-P energy: -23.558 bonds (distance) P-C4' energy: -27.981 flat angles C4'-P-C4' energy: -32.827 flat angles P-C4'-P energy: -16.025 tors. eta vs tors. theta energy: -40.459 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -533.763876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.763876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.189971 (E_RNA) where: Base-Base interactions energy: -395.662 where: short stacking energy: -150.009 Base-Backbone interact. energy: 2.300 local terms energy: -140.828041 where: bonds (distance) C4'-P energy: -26.304 bonds (distance) P-C4' energy: -25.738 flat angles C4'-P-C4' energy: -28.863 flat angles P-C4'-P energy: -19.628 tors. eta vs tors. theta energy: -40.294 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -539.887271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.887271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.304656 (E_RNA) where: Base-Base interactions energy: -406.164 where: short stacking energy: -151.768 Base-Backbone interact. energy: 0.454 local terms energy: -134.594526 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -25.825 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -18.521 tors. eta vs tors. theta energy: -38.135 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -487.277058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.277058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.601154 (E_RNA) where: Base-Base interactions energy: -375.991 where: short stacking energy: -144.536 Base-Backbone interact. energy: -0.600 local terms energy: -128.010751 where: bonds (distance) C4'-P energy: -21.243 bonds (distance) P-C4' energy: -16.285 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -18.586 tors. eta vs tors. theta energy: -41.791 Dist. restrs. and SS energy: 17.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -464.105432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.105432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.059634 (E_RNA) where: Base-Base interactions energy: -341.955 where: short stacking energy: -139.044 Base-Backbone interact. energy: -0.160 local terms energy: -134.943955 where: bonds (distance) C4'-P energy: -27.100 bonds (distance) P-C4' energy: -18.337 flat angles C4'-P-C4' energy: -31.208 flat angles P-C4'-P energy: -18.873 tors. eta vs tors. theta energy: -39.426 Dist. restrs. and SS energy: 12.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -486.670442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.670442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.051279 (E_RNA) where: Base-Base interactions energy: -363.949 where: short stacking energy: -136.131 Base-Backbone interact. energy: 1.752 local terms energy: -126.854103 where: bonds (distance) C4'-P energy: -22.165 bonds (distance) P-C4' energy: -28.077 flat angles C4'-P-C4' energy: -16.878 flat angles P-C4'-P energy: -15.920 tors. eta vs tors. theta energy: -43.814 Dist. restrs. and SS energy: 2.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -431.282111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.282111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.118781 (E_RNA) where: Base-Base interactions energy: -320.829 where: short stacking energy: -125.381 Base-Backbone interact. energy: -0.551 local terms energy: -118.738103 where: bonds (distance) C4'-P energy: -22.148 bonds (distance) P-C4' energy: -28.482 flat angles C4'-P-C4' energy: -19.197 flat angles P-C4'-P energy: -11.880 tors. eta vs tors. theta energy: -37.031 Dist. restrs. and SS energy: 8.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -587.660358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.660358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.904829 (E_RNA) where: Base-Base interactions energy: -434.432 where: short stacking energy: -161.872 Base-Backbone interact. energy: -0.211 local terms energy: -153.493724 where: bonds (distance) C4'-P energy: -21.988 bonds (distance) P-C4' energy: -32.824 flat angles C4'-P-C4' energy: -30.286 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -45.355 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -583.099955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.099955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.235890 (E_RNA) where: Base-Base interactions energy: -423.096 where: short stacking energy: -157.840 Base-Backbone interact. energy: -0.204 local terms energy: -159.936529 where: bonds (distance) C4'-P energy: -28.308 bonds (distance) P-C4' energy: -31.292 flat angles C4'-P-C4' energy: -32.614 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: -46.047 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -553.374052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.374052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.589341 (E_RNA) where: Base-Base interactions energy: -409.315 where: short stacking energy: -155.391 Base-Backbone interact. energy: 0.598 local terms energy: -144.872656 where: bonds (distance) C4'-P energy: -21.545 bonds (distance) P-C4' energy: -28.712 flat angles C4'-P-C4' energy: -32.610 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -41.952 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -546.971921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.971921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.511196 (E_RNA) where: Base-Base interactions energy: -408.682 where: short stacking energy: -148.824 Base-Backbone interact. energy: -0.416 local terms energy: -138.413411 where: bonds (distance) C4'-P energy: -20.248 bonds (distance) P-C4' energy: -21.945 flat angles C4'-P-C4' energy: -30.796 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -42.130 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -530.160849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.160849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.519379 (E_RNA) where: Base-Base interactions energy: -395.621 where: short stacking energy: -149.136 Base-Backbone interact. energy: 0.559 local terms energy: -135.457604 where: bonds (distance) C4'-P energy: -23.653 bonds (distance) P-C4' energy: -20.687 flat angles C4'-P-C4' energy: -27.599 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -39.856 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -531.476338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.476338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.606514 (E_RNA) where: Base-Base interactions energy: -402.064 where: short stacking energy: -144.634 Base-Backbone interact. energy: 2.136 local terms energy: -131.679501 where: bonds (distance) C4'-P energy: -18.575 bonds (distance) P-C4' energy: -24.092 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -17.742 tors. eta vs tors. theta energy: -41.121 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -483.424530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.424530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.636148 (E_RNA) where: Base-Base interactions energy: -356.687 where: short stacking energy: -133.857 Base-Backbone interact. energy: -0.718 local terms energy: -140.230753 where: bonds (distance) C4'-P energy: -26.333 bonds (distance) P-C4' energy: -26.340 flat angles C4'-P-C4' energy: -28.651 flat angles P-C4'-P energy: -21.205 tors. eta vs tors. theta energy: -37.700 Dist. restrs. and SS energy: 14.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -492.752099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.752099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.837500 (E_RNA) where: Base-Base interactions energy: -367.202 where: short stacking energy: -132.154 Base-Backbone interact. energy: 2.001 local terms energy: -128.637003 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -18.556 flat angles C4'-P-C4' energy: -25.664 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -39.213 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -471.159513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.159513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.312765 (E_RNA) where: Base-Base interactions energy: -355.541 where: short stacking energy: -133.678 Base-Backbone interact. energy: 0.492 local terms energy: -121.264228 where: bonds (distance) C4'-P energy: -19.291 bonds (distance) P-C4' energy: -23.150 flat angles C4'-P-C4' energy: -25.722 flat angles P-C4'-P energy: -17.775 tors. eta vs tors. theta energy: -35.326 Dist. restrs. and SS energy: 5.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -427.112125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.112125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.783458 (E_RNA) where: Base-Base interactions energy: -327.014 where: short stacking energy: -125.269 Base-Backbone interact. energy: -0.809 local terms energy: -109.960755 where: bonds (distance) C4'-P energy: -12.616 bonds (distance) P-C4' energy: -22.892 flat angles C4'-P-C4' energy: -26.314 flat angles P-C4'-P energy: -14.813 tors. eta vs tors. theta energy: -33.327 Dist. restrs. and SS energy: 10.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -597.869638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.869638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.158731 (E_RNA) where: Base-Base interactions energy: -436.058 where: short stacking energy: -171.931 Base-Backbone interact. energy: -0.623 local terms energy: -161.477843 where: bonds (distance) C4'-P energy: -27.602 bonds (distance) P-C4' energy: -30.980 flat angles C4'-P-C4' energy: -33.010 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -46.269 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -581.343296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.343296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.458710 (E_RNA) where: Base-Base interactions energy: -424.222 where: short stacking energy: -160.887 Base-Backbone interact. energy: -0.206 local terms energy: -157.031134 where: bonds (distance) C4'-P energy: -30.366 bonds (distance) P-C4' energy: -27.145 flat angles C4'-P-C4' energy: -28.530 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: -47.609 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -549.503827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.503827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.722748 (E_RNA) where: Base-Base interactions energy: -405.307 where: short stacking energy: -147.105 Base-Backbone interact. energy: 0.057 local terms energy: -144.472590 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -34.301 flat angles C4'-P-C4' energy: -28.369 flat angles P-C4'-P energy: -16.096 tors. eta vs tors. theta energy: -42.982 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -544.904635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.904635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.451227 (E_RNA) where: Base-Base interactions energy: -406.716 where: short stacking energy: -149.131 Base-Backbone interact. energy: 0.158 local terms energy: -138.893441 where: bonds (distance) C4'-P energy: -26.693 bonds (distance) P-C4' energy: -26.640 flat angles C4'-P-C4' energy: -25.881 flat angles P-C4'-P energy: -19.604 tors. eta vs tors. theta energy: -40.075 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -517.007333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.007333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.453172 (E_RNA) where: Base-Base interactions energy: -384.685 where: short stacking energy: -138.262 Base-Backbone interact. energy: 0.401 local terms energy: -133.169084 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -25.912 flat angles P-C4'-P energy: -19.531 tors. eta vs tors. theta energy: -37.018 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -537.139562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.139562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.805666 (E_RNA) where: Base-Base interactions energy: -397.264 where: short stacking energy: -142.400 Base-Backbone interact. energy: -0.053 local terms energy: -140.488898 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -25.464 flat angles C4'-P-C4' energy: -31.554 flat angles P-C4'-P energy: -19.743 tors. eta vs tors. theta energy: -37.067 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -515.145039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.145039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.068671 (E_RNA) where: Base-Base interactions energy: -379.578 where: short stacking energy: -141.424 Base-Backbone interact. energy: 0.557 local terms energy: -137.047552 where: bonds (distance) C4'-P energy: -19.527 bonds (distance) P-C4' energy: -31.999 flat angles C4'-P-C4' energy: -25.631 flat angles P-C4'-P energy: -18.494 tors. eta vs tors. theta energy: -41.397 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -477.530721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.530721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.244531 (E_RNA) where: Base-Base interactions energy: -347.527 where: short stacking energy: -132.027 Base-Backbone interact. energy: -0.100 local terms energy: -144.617348 where: bonds (distance) C4'-P energy: -27.113 bonds (distance) P-C4' energy: -33.022 flat angles C4'-P-C4' energy: -24.365 flat angles P-C4'-P energy: -20.083 tors. eta vs tors. theta energy: -40.034 Dist. restrs. and SS energy: 14.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -465.284887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.284887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.274315 (E_RNA) where: Base-Base interactions energy: -334.336 where: short stacking energy: -132.513 Base-Backbone interact. energy: -0.176 local terms energy: -134.762930 where: bonds (distance) C4'-P energy: -26.922 bonds (distance) P-C4' energy: -26.915 flat angles C4'-P-C4' energy: -23.944 flat angles P-C4'-P energy: -18.753 tors. eta vs tors. theta energy: -38.228 Dist. restrs. and SS energy: 3.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -434.905293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.905293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.053127 (E_RNA) where: Base-Base interactions energy: -317.948 where: short stacking energy: -114.723 Base-Backbone interact. energy: -0.606 local terms energy: -124.499288 where: bonds (distance) C4'-P energy: -25.562 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -23.303 flat angles P-C4'-P energy: -11.902 tors. eta vs tors. theta energy: -39.646 Dist. restrs. and SS energy: 8.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -594.466890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.466890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.635001 (E_RNA) where: Base-Base interactions energy: -428.945 where: short stacking energy: -162.525 Base-Backbone interact. energy: -0.333 local terms energy: -165.356435 where: bonds (distance) C4'-P energy: -28.887 bonds (distance) P-C4' energy: -31.187 flat angles C4'-P-C4' energy: -33.236 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -47.896 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -566.423866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.423866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.487847 (E_RNA) where: Base-Base interactions energy: -410.196 where: short stacking energy: -151.782 Base-Backbone interact. energy: -0.433 local terms energy: -155.858760 where: bonds (distance) C4'-P energy: -26.012 bonds (distance) P-C4' energy: -31.364 flat angles C4'-P-C4' energy: -33.841 flat angles P-C4'-P energy: -20.613 tors. eta vs tors. theta energy: -44.029 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -582.207471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.207471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.406363 (E_RNA) where: Base-Base interactions energy: -438.897 where: short stacking energy: -165.354 Base-Backbone interact. energy: 0.939 local terms energy: -144.798190 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -18.933 tors. eta vs tors. theta energy: -43.781 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -548.709359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.709359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.291571 (E_RNA) where: Base-Base interactions energy: -401.542 where: short stacking energy: -147.496 Base-Backbone interact. energy: 0.444 local terms energy: -148.193618 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -29.596 flat angles C4'-P-C4' energy: -30.574 flat angles P-C4'-P energy: -22.149 tors. eta vs tors. theta energy: -40.360 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -521.212868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.212868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.835974 (E_RNA) where: Base-Base interactions energy: -379.918 where: short stacking energy: -140.835 Base-Backbone interact. energy: -0.678 local terms energy: -141.240322 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -30.060 flat angles C4'-P-C4' energy: -29.111 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -35.862 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -523.958054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.958054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.474604 (E_RNA) where: Base-Base interactions energy: -389.345 where: short stacking energy: -148.918 Base-Backbone interact. energy: 1.162 local terms energy: -139.291922 where: bonds (distance) C4'-P energy: -26.186 bonds (distance) P-C4' energy: -13.681 flat angles C4'-P-C4' energy: -31.568 flat angles P-C4'-P energy: -23.369 tors. eta vs tors. theta energy: -44.487 Dist. restrs. and SS energy: 3.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -524.201949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.201949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.147737 (E_RNA) where: Base-Base interactions energy: -383.740 where: short stacking energy: -141.419 Base-Backbone interact. energy: -0.298 local terms energy: -141.109755 where: bonds (distance) C4'-P energy: -24.509 bonds (distance) P-C4' energy: -29.200 flat angles C4'-P-C4' energy: -24.989 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -39.674 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -454.923269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.923269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.069163 (E_RNA) where: Base-Base interactions energy: -337.148 where: short stacking energy: -118.384 Base-Backbone interact. energy: -0.022 local terms energy: -119.899283 where: bonds (distance) C4'-P energy: -13.743 bonds (distance) P-C4' energy: -22.720 flat angles C4'-P-C4' energy: -27.789 flat angles P-C4'-P energy: -19.728 tors. eta vs tors. theta energy: -35.918 Dist. restrs. and SS energy: 2.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -463.725970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.725970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.975508 (E_RNA) where: Base-Base interactions energy: -356.012 where: short stacking energy: -137.004 Base-Backbone interact. energy: -1.009 local terms energy: -120.954013 where: bonds (distance) C4'-P energy: -16.241 bonds (distance) P-C4' energy: -17.419 flat angles C4'-P-C4' energy: -28.688 flat angles P-C4'-P energy: -19.313 tors. eta vs tors. theta energy: -39.293 Dist. restrs. and SS energy: 14.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -475.648854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.648854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.042363 (E_RNA) where: Base-Base interactions energy: -355.245 where: short stacking energy: -141.984 Base-Backbone interact. energy: -0.455 local terms energy: -129.342292 where: bonds (distance) C4'-P energy: -21.192 bonds (distance) P-C4' energy: -22.107 flat angles C4'-P-C4' energy: -26.442 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -38.869 Dist. restrs. and SS energy: 9.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -571.054526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.054526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.467225 (E_RNA) where: Base-Base interactions energy: -413.760 where: short stacking energy: -157.606 Base-Backbone interact. energy: -0.128 local terms energy: -157.579402 where: bonds (distance) C4'-P energy: -27.360 bonds (distance) P-C4' energy: -30.251 flat angles C4'-P-C4' energy: -32.892 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -43.722 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -592.976012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.976012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.126165 (E_RNA) where: Base-Base interactions energy: -441.406 where: short stacking energy: -165.488 Base-Backbone interact. energy: -0.136 local terms energy: -151.584430 where: bonds (distance) C4'-P energy: -25.557 bonds (distance) P-C4' energy: -25.623 flat angles C4'-P-C4' energy: -30.868 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -45.966 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -572.614943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.614943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.916521 (E_RNA) where: Base-Base interactions energy: -425.145 where: short stacking energy: -160.548 Base-Backbone interact. energy: -1.002 local terms energy: -146.769961 where: bonds (distance) C4'-P energy: -18.179 bonds (distance) P-C4' energy: -27.515 flat angles C4'-P-C4' energy: -33.217 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -45.954 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -551.158372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.158372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.025985 (E_RNA) where: Base-Base interactions energy: -403.088 where: short stacking energy: -150.550 Base-Backbone interact. energy: -1.538 local terms energy: -147.399746 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -28.670 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -41.537 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -532.896352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.896352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.465286 (E_RNA) where: Base-Base interactions energy: -399.855 where: short stacking energy: -155.827 Base-Backbone interact. energy: -0.426 local terms energy: -135.184728 where: bonds (distance) C4'-P energy: -24.881 bonds (distance) P-C4' energy: -22.589 flat angles C4'-P-C4' energy: -26.346 flat angles P-C4'-P energy: -17.629 tors. eta vs tors. theta energy: -43.739 Dist. restrs. and SS energy: 2.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -512.900187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.900187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.252185 (E_RNA) where: Base-Base interactions energy: -371.373 where: short stacking energy: -134.075 Base-Backbone interact. energy: -0.587 local terms energy: -144.292902 where: bonds (distance) C4'-P energy: -24.700 bonds (distance) P-C4' energy: -29.182 flat angles C4'-P-C4' energy: -34.765 flat angles P-C4'-P energy: -18.768 tors. eta vs tors. theta energy: -36.877 Dist. restrs. and SS energy: 3.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -526.265489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.265489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.995502 (E_RNA) where: Base-Base interactions energy: -393.039 where: short stacking energy: -150.360 Base-Backbone interact. energy: -0.768 local terms energy: -133.188079 where: bonds (distance) C4'-P energy: -25.640 bonds (distance) P-C4' energy: -19.599 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -19.224 tors. eta vs tors. theta energy: -38.897 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -465.479422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.479422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.555316 (E_RNA) where: Base-Base interactions energy: -336.153 where: short stacking energy: -131.534 Base-Backbone interact. energy: 1.144 local terms energy: -135.546297 where: bonds (distance) C4'-P energy: -19.275 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -23.513 tors. eta vs tors. theta energy: -36.550 Dist. restrs. and SS energy: 5.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -468.776317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.776317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.282598 (E_RNA) where: Base-Base interactions energy: -359.302 where: short stacking energy: -133.433 Base-Backbone interact. energy: -0.920 local terms energy: -123.060832 where: bonds (distance) C4'-P energy: -29.269 bonds (distance) P-C4' energy: -20.011 flat angles C4'-P-C4' energy: -20.286 flat angles P-C4'-P energy: -12.721 tors. eta vs tors. theta energy: -40.774 Dist. restrs. and SS energy: 14.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -452.862911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.862911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.803075 (E_RNA) where: Base-Base interactions energy: -342.661 where: short stacking energy: -130.275 Base-Backbone interact. energy: -0.220 local terms energy: -114.921505 where: bonds (distance) C4'-P energy: -11.021 bonds (distance) P-C4' energy: -16.966 flat angles C4'-P-C4' energy: -26.147 flat angles P-C4'-P energy: -21.123 tors. eta vs tors. theta energy: -39.665 Dist. restrs. and SS energy: 4.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -571.328427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.328427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.713483 (E_RNA) where: Base-Base interactions energy: -415.509 where: short stacking energy: -158.957 Base-Backbone interact. energy: 0.094 local terms energy: -156.298421 where: bonds (distance) C4'-P energy: -28.089 bonds (distance) P-C4' energy: -33.824 flat angles C4'-P-C4' energy: -29.076 flat angles P-C4'-P energy: -21.964 tors. eta vs tors. theta energy: -43.346 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -584.769279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.769279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.979042 (E_RNA) where: Base-Base interactions energy: -420.544 where: short stacking energy: -161.529 Base-Backbone interact. energy: -0.483 local terms energy: -163.951805 where: bonds (distance) C4'-P energy: -27.192 bonds (distance) P-C4' energy: -28.572 flat angles C4'-P-C4' energy: -36.380 flat angles P-C4'-P energy: -24.076 tors. eta vs tors. theta energy: -47.733 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -584.729778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.729778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.178769 (E_RNA) where: Base-Base interactions energy: -428.476 where: short stacking energy: -159.540 Base-Backbone interact. energy: -0.203 local terms energy: -157.026192 where: bonds (distance) C4'-P energy: -22.816 bonds (distance) P-C4' energy: -33.753 flat angles C4'-P-C4' energy: -31.683 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -45.892 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.527 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -572.441588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.441588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.312074 (E_RNA) where: Base-Base interactions energy: -423.156 where: short stacking energy: -162.439 Base-Backbone interact. energy: -1.207 local terms energy: -148.949218 where: bonds (distance) C4'-P energy: -27.621 bonds (distance) P-C4' energy: -25.965 flat angles C4'-P-C4' energy: -30.109 flat angles P-C4'-P energy: -20.278 tors. eta vs tors. theta energy: -44.977 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -542.519950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.519950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.496369 (E_RNA) where: Base-Base interactions energy: -398.196 where: short stacking energy: -147.438 Base-Backbone interact. energy: 0.403 local terms energy: -145.703326 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -32.046 flat angles C4'-P-C4' energy: -27.779 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -40.952 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -538.372568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.372568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.816982 (E_RNA) where: Base-Base interactions energy: -397.478 where: short stacking energy: -148.271 Base-Backbone interact. energy: 1.628 local terms energy: -142.967080 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -25.327 flat angles C4'-P-C4' energy: -29.315 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -42.720 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -523.996863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.996863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.528420 (E_RNA) where: Base-Base interactions energy: -390.721 where: short stacking energy: -146.737 Base-Backbone interact. energy: -1.008 local terms energy: -134.798982 where: bonds (distance) C4'-P energy: -22.849 bonds (distance) P-C4' energy: -22.196 flat angles C4'-P-C4' energy: -28.485 flat angles P-C4'-P energy: -20.488 tors. eta vs tors. theta energy: -40.780 Dist. restrs. and SS energy: 2.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -471.454615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.454615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.674537 (E_RNA) where: Base-Base interactions energy: -351.009 where: short stacking energy: -130.373 Base-Backbone interact. energy: -0.729 local terms energy: -133.936659 where: bonds (distance) C4'-P energy: -21.747 bonds (distance) P-C4' energy: -22.886 flat angles C4'-P-C4' energy: -31.724 flat angles P-C4'-P energy: -19.148 tors. eta vs tors. theta energy: -38.432 Dist. restrs. and SS energy: 14.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -476.971337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.971337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.513324 (E_RNA) where: Base-Base interactions energy: -347.800 where: short stacking energy: -136.560 Base-Backbone interact. energy: 2.979 local terms energy: -134.692525 where: bonds (distance) C4'-P energy: -22.572 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -27.357 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -37.189 Dist. restrs. and SS energy: 2.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -450.131653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.131653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.587437 (E_RNA) where: Base-Base interactions energy: -340.213 where: short stacking energy: -126.618 Base-Backbone interact. energy: -0.678 local terms energy: -113.696694 where: bonds (distance) C4'-P energy: -22.195 bonds (distance) P-C4' energy: -23.264 flat angles C4'-P-C4' energy: -19.606 flat angles P-C4'-P energy: -13.186 tors. eta vs tors. theta energy: -35.446 Dist. restrs. and SS energy: 4.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -586.978827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.978827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.249134 (E_RNA) where: Base-Base interactions energy: -433.094 where: short stacking energy: -166.708 Base-Backbone interact. energy: -0.124 local terms energy: -154.030387 where: bonds (distance) C4'-P energy: -26.476 bonds (distance) P-C4' energy: -26.015 flat angles C4'-P-C4' energy: -32.420 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -46.256 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -559.090103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.090103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.371131 (E_RNA) where: Base-Base interactions energy: -416.839 where: short stacking energy: -158.780 Base-Backbone interact. energy: -0.532 local terms energy: -142.000366 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -30.512 flat angles C4'-P-C4' energy: -25.465 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -38.391 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -577.474401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.474401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.135819 (E_RNA) where: Base-Base interactions energy: -419.481 where: short stacking energy: -158.220 Base-Backbone interact. energy: -0.234 local terms energy: -158.420951 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -33.427 flat angles C4'-P-C4' energy: -28.966 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: -46.744 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -574.185050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.185050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.452701 (E_RNA) where: Base-Base interactions energy: -424.500 where: short stacking energy: -161.063 Base-Backbone interact. energy: 0.871 local terms energy: -150.823248 where: bonds (distance) C4'-P energy: -23.164 bonds (distance) P-C4' energy: -25.768 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -24.152 tors. eta vs tors. theta energy: -46.463 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -533.511519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.511519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.155670 (E_RNA) where: Base-Base interactions energy: -393.093 where: short stacking energy: -141.949 Base-Backbone interact. energy: 1.703 local terms energy: -142.765915 where: bonds (distance) C4'-P energy: -23.263 bonds (distance) P-C4' energy: -29.292 flat angles C4'-P-C4' energy: -29.855 flat angles P-C4'-P energy: -21.809 tors. eta vs tors. theta energy: -38.547 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -538.986045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.986045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.555900 (E_RNA) where: Base-Base interactions energy: -406.992 where: short stacking energy: -152.699 Base-Backbone interact. energy: -0.056 local terms energy: -132.508340 where: bonds (distance) C4'-P energy: -23.169 bonds (distance) P-C4' energy: -17.864 flat angles C4'-P-C4' energy: -29.591 flat angles P-C4'-P energy: -19.305 tors. eta vs tors. theta energy: -42.580 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -486.273140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.273140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.949930 (E_RNA) where: Base-Base interactions energy: -368.406 where: short stacking energy: -135.318 Base-Backbone interact. energy: -0.403 local terms energy: -130.140617 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -22.365 flat angles C4'-P-C4' energy: -26.352 flat angles P-C4'-P energy: -13.669 tors. eta vs tors. theta energy: -41.706 Dist. restrs. and SS energy: 12.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -506.841361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.841361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.111253 (E_RNA) where: Base-Base interactions energy: -372.759 where: short stacking energy: -142.544 Base-Backbone interact. energy: 0.552 local terms energy: -136.904105 where: bonds (distance) C4'-P energy: -23.994 bonds (distance) P-C4' energy: -23.754 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -20.510 tors. eta vs tors. theta energy: -37.867 Dist. restrs. and SS energy: 2.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -481.657703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.657703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.506140 (E_RNA) where: Base-Base interactions energy: -349.477 where: short stacking energy: -129.033 Base-Backbone interact. energy: 0.070 local terms energy: -133.099805 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -22.957 flat angles C4'-P-C4' energy: -32.451 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -32.567 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -444.335596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.335596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.015292 (E_RNA) where: Base-Base interactions energy: -325.575 where: short stacking energy: -122.322 Base-Backbone interact. energy: -0.928 local terms energy: -123.512026 where: bonds (distance) C4'-P energy: -20.361 bonds (distance) P-C4' energy: -21.013 flat angles C4'-P-C4' energy: -29.276 flat angles P-C4'-P energy: -16.617 tors. eta vs tors. theta energy: -36.245 Dist. restrs. and SS energy: 5.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -593.024886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.024886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.474491 (E_RNA) where: Base-Base interactions energy: -426.619 where: short stacking energy: -165.950 Base-Backbone interact. energy: -0.121 local terms energy: -166.734546 where: bonds (distance) C4'-P energy: -29.501 bonds (distance) P-C4' energy: -31.913 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -27.527 tors. eta vs tors. theta energy: -46.459 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -577.634052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.634052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.774889 (E_RNA) where: Base-Base interactions energy: -428.670 where: short stacking energy: -161.427 Base-Backbone interact. energy: -0.248 local terms energy: -148.857489 where: bonds (distance) C4'-P energy: -25.859 bonds (distance) P-C4' energy: -24.809 flat angles C4'-P-C4' energy: -29.721 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -45.451 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -552.939504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.939504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.415567 (E_RNA) where: Base-Base interactions energy: -410.704 where: short stacking energy: -149.030 Base-Backbone interact. energy: -0.210 local terms energy: -142.502199 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -27.747 flat angles C4'-P-C4' energy: -32.746 flat angles P-C4'-P energy: -15.975 tors. eta vs tors. theta energy: -44.494 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -563.420469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.420469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.802404 (E_RNA) where: Base-Base interactions energy: -419.874 where: short stacking energy: -164.726 Base-Backbone interact. energy: -0.674 local terms energy: -143.254292 where: bonds (distance) C4'-P energy: -21.727 bonds (distance) P-C4' energy: -27.815 flat angles C4'-P-C4' energy: -25.466 flat angles P-C4'-P energy: -23.035 tors. eta vs tors. theta energy: -45.212 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -545.117080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.117080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.551473 (E_RNA) where: Base-Base interactions energy: -400.415 where: short stacking energy: -150.385 Base-Backbone interact. energy: 0.668 local terms energy: -145.804479 where: bonds (distance) C4'-P energy: -27.043 bonds (distance) P-C4' energy: -29.291 flat angles C4'-P-C4' energy: -30.430 flat angles P-C4'-P energy: -19.821 tors. eta vs tors. theta energy: -39.219 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -542.129017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.129017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.630618 (E_RNA) where: Base-Base interactions energy: -403.340 where: short stacking energy: -152.321 Base-Backbone interact. energy: 1.299 local terms energy: -140.589612 where: bonds (distance) C4'-P energy: -22.492 bonds (distance) P-C4' energy: -28.402 flat angles C4'-P-C4' energy: -27.323 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -43.085 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -491.168209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.168209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.264990 (E_RNA) where: Base-Base interactions energy: -373.419 where: short stacking energy: -138.816 Base-Backbone interact. energy: 0.495 local terms energy: -131.340506 where: bonds (distance) C4'-P energy: -25.354 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -22.239 flat angles P-C4'-P energy: -17.368 tors. eta vs tors. theta energy: -41.141 Dist. restrs. and SS energy: 13.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -494.580385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.580385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.717048 (E_RNA) where: Base-Base interactions energy: -369.464 where: short stacking energy: -139.115 Base-Backbone interact. energy: 0.393 local terms energy: -126.646512 where: bonds (distance) C4'-P energy: -21.136 bonds (distance) P-C4' energy: -30.428 flat angles C4'-P-C4' energy: -25.022 flat angles P-C4'-P energy: -14.474 tors. eta vs tors. theta energy: -35.587 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -497.024673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.024673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.595870 (E_RNA) where: Base-Base interactions energy: -364.432 where: short stacking energy: -136.814 Base-Backbone interact. energy: 0.056 local terms energy: -137.219835 where: bonds (distance) C4'-P energy: -30.622 bonds (distance) P-C4' energy: -31.436 flat angles C4'-P-C4' energy: -22.158 flat angles P-C4'-P energy: -13.652 tors. eta vs tors. theta energy: -39.351 Dist. restrs. and SS energy: 4.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -440.898204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.898204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.094151 (E_RNA) where: Base-Base interactions energy: -334.279 where: short stacking energy: -121.353 Base-Backbone interact. energy: -0.337 local terms energy: -112.478505 where: bonds (distance) C4'-P energy: -23.645 bonds (distance) P-C4' energy: -17.033 flat angles C4'-P-C4' energy: -24.047 flat angles P-C4'-P energy: -12.307 tors. eta vs tors. theta energy: -35.447 Dist. restrs. and SS energy: 6.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -581.731641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.731641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.059724 (E_RNA) where: Base-Base interactions energy: -425.846 where: short stacking energy: -164.444 Base-Backbone interact. energy: -0.230 local terms energy: -156.428720 where: bonds (distance) C4'-P energy: -31.544 bonds (distance) P-C4' energy: -26.827 flat angles C4'-P-C4' energy: -28.377 flat angles P-C4'-P energy: -25.050 tors. eta vs tors. theta energy: -44.632 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.445 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -588.634831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.634831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.954294 (E_RNA) where: Base-Base interactions energy: -429.948 where: short stacking energy: -164.687 Base-Backbone interact. energy: -0.576 local terms energy: -158.429947 where: bonds (distance) C4'-P energy: -29.009 bonds (distance) P-C4' energy: -30.280 flat angles C4'-P-C4' energy: -27.419 flat angles P-C4'-P energy: -25.988 tors. eta vs tors. theta energy: -45.733 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -569.578671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.578671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.797936 (E_RNA) where: Base-Base interactions energy: -424.382 where: short stacking energy: -158.194 Base-Backbone interact. energy: -0.576 local terms energy: -144.839775 where: bonds (distance) C4'-P energy: -24.354 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -44.790 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -531.738965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.738965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.996212 (E_RNA) where: Base-Base interactions energy: -391.588 where: short stacking energy: -143.990 Base-Backbone interact. energy: 0.680 local terms energy: -141.088029 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -27.229 flat angles C4'-P-C4' energy: -29.860 flat angles P-C4'-P energy: -19.933 tors. eta vs tors. theta energy: -40.457 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -547.168512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.168512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.003570 (E_RNA) where: Base-Base interactions energy: -408.715 where: short stacking energy: -148.592 Base-Backbone interact. energy: 3.082 local terms energy: -142.370736 where: bonds (distance) C4'-P energy: -22.524 bonds (distance) P-C4' energy: -29.057 flat angles C4'-P-C4' energy: -32.264 flat angles P-C4'-P energy: -19.329 tors. eta vs tors. theta energy: -39.196 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -536.112471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.112471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.839640 (E_RNA) where: Base-Base interactions energy: -385.124 where: short stacking energy: -141.458 Base-Backbone interact. energy: -0.201 local terms energy: -151.515026 where: bonds (distance) C4'-P energy: -27.541 bonds (distance) P-C4' energy: -29.576 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -40.932 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -511.311766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.311766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.590324 (E_RNA) where: Base-Base interactions energy: -385.410 where: short stacking energy: -139.595 Base-Backbone interact. energy: -0.211 local terms energy: -127.969488 where: bonds (distance) C4'-P energy: -22.515 bonds (distance) P-C4' energy: -26.823 flat angles C4'-P-C4' energy: -16.143 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -39.087 Dist. restrs. and SS energy: 2.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -495.926937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.926937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.584475 (E_RNA) where: Base-Base interactions energy: -379.545 where: short stacking energy: -145.366 Base-Backbone interact. energy: 0.445 local terms energy: -129.484800 where: bonds (distance) C4'-P energy: -18.734 bonds (distance) P-C4' energy: -17.345 flat angles C4'-P-C4' energy: -30.273 flat angles P-C4'-P energy: -20.761 tors. eta vs tors. theta energy: -42.372 Dist. restrs. and SS energy: 12.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -446.518291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.518291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.558406 (E_RNA) where: Base-Base interactions energy: -328.209 where: short stacking energy: -127.565 Base-Backbone interact. energy: -0.688 local terms energy: -131.780242 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -25.471 flat angles C4'-P-C4' energy: -30.434 flat angles P-C4'-P energy: -17.413 tors. eta vs tors. theta energy: -36.062 Dist. restrs. and SS energy: 13.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.119 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -477.893552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.893552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.691381 (E_RNA) where: Base-Base interactions energy: -362.882 where: short stacking energy: -140.204 Base-Backbone interact. energy: 0.897 local terms energy: -116.707031 where: bonds (distance) C4'-P energy: -17.392 bonds (distance) P-C4' energy: -20.750 flat angles C4'-P-C4' energy: -25.033 flat angles P-C4'-P energy: -13.940 tors. eta vs tors. theta energy: -39.592 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -587.909718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.909718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.167252 (E_RNA) where: Base-Base interactions energy: -424.497 where: short stacking energy: -165.329 Base-Backbone interact. energy: -0.925 local terms energy: -162.745417 where: bonds (distance) C4'-P energy: -28.929 bonds (distance) P-C4' energy: -32.256 flat angles C4'-P-C4' energy: -29.514 flat angles P-C4'-P energy: -24.553 tors. eta vs tors. theta energy: -47.493 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -583.656076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.656076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.897702 (E_RNA) where: Base-Base interactions energy: -434.462 where: short stacking energy: -166.218 Base-Backbone interact. energy: -0.507 local terms energy: -148.929559 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -28.720 flat angles C4'-P-C4' energy: -31.203 flat angles P-C4'-P energy: -22.986 tors. eta vs tors. theta energy: -43.134 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -586.350383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.350383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.359646 (E_RNA) where: Base-Base interactions energy: -439.017 where: short stacking energy: -170.710 Base-Backbone interact. energy: -0.001 local terms energy: -147.341554 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -26.121 flat angles C4'-P-C4' energy: -27.534 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -47.671 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -552.364188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.364188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.488283 (E_RNA) where: Base-Base interactions energy: -406.372 where: short stacking energy: -154.962 Base-Backbone interact. energy: 0.901 local terms energy: -147.018098 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -30.585 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -40.195 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -542.571926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.571926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.842312 (E_RNA) where: Base-Base interactions energy: -403.401 where: short stacking energy: -144.929 Base-Backbone interact. energy: -0.023 local terms energy: -139.418664 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -25.678 flat angles C4'-P-C4' energy: -29.700 flat angles P-C4'-P energy: -19.995 tors. eta vs tors. theta energy: -39.372 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -528.222410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.222410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.159518 (E_RNA) where: Base-Base interactions energy: -389.900 where: short stacking energy: -147.387 Base-Backbone interact. energy: -0.633 local terms energy: -138.626117 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -20.724 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -41.251 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -504.662999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.662999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.743807 (E_RNA) where: Base-Base interactions energy: -368.278 where: short stacking energy: -142.781 Base-Backbone interact. energy: -0.235 local terms energy: -137.231065 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -21.757 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -22.269 tors. eta vs tors. theta energy: -37.485 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -473.383715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.383715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.311450 (E_RNA) where: Base-Base interactions energy: -349.884 where: short stacking energy: -137.128 Base-Backbone interact. energy: -1.124 local terms energy: -129.303298 where: bonds (distance) C4'-P energy: -20.274 bonds (distance) P-C4' energy: -21.905 flat angles C4'-P-C4' energy: -27.474 flat angles P-C4'-P energy: -22.093 tors. eta vs tors. theta energy: -37.557 Dist. restrs. and SS energy: 6.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -467.108965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.108965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.045052 (E_RNA) where: Base-Base interactions energy: -350.125 where: short stacking energy: -127.014 Base-Backbone interact. energy: 0.587 local terms energy: -128.507010 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -17.602 flat angles C4'-P-C4' energy: -27.688 flat angles P-C4'-P energy: -20.047 tors. eta vs tors. theta energy: -36.331 Dist. restrs. and SS energy: 10.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -484.139103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.139103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.039511 (E_RNA) where: Base-Base interactions energy: -367.096 where: short stacking energy: -135.134 Base-Backbone interact. energy: 1.027 local terms energy: -120.970161 where: bonds (distance) C4'-P energy: -29.281 bonds (distance) P-C4' energy: -21.778 flat angles C4'-P-C4' energy: -27.020 flat angles P-C4'-P energy: -7.506 tors. eta vs tors. theta energy: -35.385 Dist. restrs. and SS energy: 2.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -594.470521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.470521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.548147 (E_RNA) where: Base-Base interactions energy: -439.906 where: short stacking energy: -166.695 Base-Backbone interact. energy: -0.577 local terms energy: -154.064897 where: bonds (distance) C4'-P energy: -25.480 bonds (distance) P-C4' energy: -25.686 flat angles C4'-P-C4' energy: -31.251 flat angles P-C4'-P energy: -26.377 tors. eta vs tors. theta energy: -45.271 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -578.694613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.694613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.971618 (E_RNA) where: Base-Base interactions energy: -423.008 where: short stacking energy: -158.845 Base-Backbone interact. energy: -0.796 local terms energy: -155.166971 where: bonds (distance) C4'-P energy: -30.180 bonds (distance) P-C4' energy: -28.699 flat angles C4'-P-C4' energy: -29.116 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -43.853 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -592.903846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.903846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.257962 (E_RNA) where: Base-Base interactions energy: -431.777 where: short stacking energy: -163.891 Base-Backbone interact. energy: -0.001 local terms energy: -161.479452 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -30.752 flat angles C4'-P-C4' energy: -32.460 flat angles P-C4'-P energy: -24.557 tors. eta vs tors. theta energy: -49.106 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -541.376008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.376008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.705164 (E_RNA) where: Base-Base interactions energy: -400.418 where: short stacking energy: -143.741 Base-Backbone interact. energy: -0.468 local terms energy: -141.819582 where: bonds (distance) C4'-P energy: -27.835 bonds (distance) P-C4' energy: -28.066 flat angles C4'-P-C4' energy: -29.280 flat angles P-C4'-P energy: -16.837 tors. eta vs tors. theta energy: -39.802 Dist. restrs. and SS energy: 1.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -543.523242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.523242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.866007 (E_RNA) where: Base-Base interactions energy: -395.349 where: short stacking energy: -147.846 Base-Backbone interact. energy: 0.965 local terms energy: -149.481554 where: bonds (distance) C4'-P energy: -27.161 bonds (distance) P-C4' energy: -24.320 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -43.856 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -521.867581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.867581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.288942 (E_RNA) where: Base-Base interactions energy: -376.691 where: short stacking energy: -144.350 Base-Backbone interact. energy: 0.786 local terms energy: -147.384489 where: bonds (distance) C4'-P energy: -26.772 bonds (distance) P-C4' energy: -31.102 flat angles C4'-P-C4' energy: -28.856 flat angles P-C4'-P energy: -21.076 tors. eta vs tors. theta energy: -39.579 Dist. restrs. and SS energy: 1.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -492.508212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.508212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.707234 (E_RNA) where: Base-Base interactions energy: -366.839 where: short stacking energy: -143.377 Base-Backbone interact. energy: -0.201 local terms energy: -132.666456 where: bonds (distance) C4'-P energy: -21.062 bonds (distance) P-C4' energy: -24.175 flat angles C4'-P-C4' energy: -28.212 flat angles P-C4'-P energy: -18.818 tors. eta vs tors. theta energy: -40.400 Dist. restrs. and SS energy: 7.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -506.320318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.320318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.568527 (E_RNA) where: Base-Base interactions energy: -375.291 where: short stacking energy: -129.115 Base-Backbone interact. energy: 0.126 local terms energy: -132.403833 where: bonds (distance) C4'-P energy: -24.390 bonds (distance) P-C4' energy: -25.510 flat angles C4'-P-C4' energy: -25.742 flat angles P-C4'-P energy: -21.754 tors. eta vs tors. theta energy: -35.008 Dist. restrs. and SS energy: 1.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -479.553228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.553228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.643447 (E_RNA) where: Base-Base interactions energy: -357.315 where: short stacking energy: -136.251 Base-Backbone interact. energy: -0.620 local terms energy: -129.707836 where: bonds (distance) C4'-P energy: -19.949 bonds (distance) P-C4' energy: -27.523 flat angles C4'-P-C4' energy: -27.203 flat angles P-C4'-P energy: -14.033 tors. eta vs tors. theta energy: -41.000 Dist. restrs. and SS energy: 8.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -486.118146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.118146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.680081 (E_RNA) where: Base-Base interactions energy: -365.973 where: short stacking energy: -134.193 Base-Backbone interact. energy: -0.257 local terms energy: -123.450643 where: bonds (distance) C4'-P energy: -24.424 bonds (distance) P-C4' energy: -18.096 flat angles C4'-P-C4' energy: -26.884 flat angles P-C4'-P energy: -15.768 tors. eta vs tors. theta energy: -38.279 Dist. restrs. and SS energy: 3.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -578.779144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.779144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.012929 (E_RNA) where: Base-Base interactions energy: -419.102 where: short stacking energy: -159.456 Base-Backbone interact. energy: -0.302 local terms energy: -159.609162 where: bonds (distance) C4'-P energy: -31.914 bonds (distance) P-C4' energy: -29.509 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -44.050 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -590.584937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.584937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.876287 (E_RNA) where: Base-Base interactions energy: -436.435 where: short stacking energy: -167.139 Base-Backbone interact. energy: -0.001 local terms energy: -154.440176 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -27.007 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -49.528 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -571.831574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.831574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.053146 (E_RNA) where: Base-Base interactions energy: -424.144 where: short stacking energy: -162.453 Base-Backbone interact. energy: 1.483 local terms energy: -150.726339 where: bonds (distance) C4'-P energy: -28.272 bonds (distance) P-C4' energy: -25.302 flat angles C4'-P-C4' energy: -33.028 flat angles P-C4'-P energy: -19.226 tors. eta vs tors. theta energy: -44.899 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.334 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -549.960057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.960057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.764794 (E_RNA) where: Base-Base interactions energy: -398.578 where: short stacking energy: -155.540 Base-Backbone interact. energy: 0.008 local terms energy: -152.194217 where: bonds (distance) C4'-P energy: -23.212 bonds (distance) P-C4' energy: -29.610 flat angles C4'-P-C4' energy: -32.433 flat angles P-C4'-P energy: -22.909 tors. eta vs tors. theta energy: -44.030 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -545.186568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.186568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.349742 (E_RNA) where: Base-Base interactions energy: -403.764 where: short stacking energy: -149.471 Base-Backbone interact. energy: 3.732 local terms energy: -145.317358 where: bonds (distance) C4'-P energy: -26.158 bonds (distance) P-C4' energy: -26.187 flat angles C4'-P-C4' energy: -31.214 flat angles P-C4'-P energy: -19.777 tors. eta vs tors. theta energy: -41.980 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -499.547451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.547451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.600800 (E_RNA) where: Base-Base interactions energy: -369.389 where: short stacking energy: -140.269 Base-Backbone interact. energy: 0.108 local terms energy: -138.320200 where: bonds (distance) C4'-P energy: -32.010 bonds (distance) P-C4' energy: -23.297 flat angles C4'-P-C4' energy: -24.148 flat angles P-C4'-P energy: -20.897 tors. eta vs tors. theta energy: -37.968 Dist. restrs. and SS energy: 8.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -518.478522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.478522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.521325 (E_RNA) where: Base-Base interactions energy: -380.350 where: short stacking energy: -147.141 Base-Backbone interact. energy: -0.007 local terms energy: -140.164806 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -22.190 flat angles C4'-P-C4' energy: -30.114 flat angles P-C4'-P energy: -19.207 tors. eta vs tors. theta energy: -42.664 Dist. restrs. and SS energy: 2.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -508.969405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.969405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.073262 (E_RNA) where: Base-Base interactions energy: -376.983 where: short stacking energy: -141.170 Base-Backbone interact. energy: -0.299 local terms energy: -137.791841 where: bonds (distance) C4'-P energy: -27.693 bonds (distance) P-C4' energy: -25.163 flat angles C4'-P-C4' energy: -25.779 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -36.761 Dist. restrs. and SS energy: 6.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -464.113015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.113015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.614461 (E_RNA) where: Base-Base interactions energy: -343.133 where: short stacking energy: -134.894 Base-Backbone interact. energy: 0.072 local terms energy: -127.553212 where: bonds (distance) C4'-P energy: -18.912 bonds (distance) P-C4' energy: -21.242 flat angles C4'-P-C4' energy: -29.095 flat angles P-C4'-P energy: -19.165 tors. eta vs tors. theta energy: -39.138 Dist. restrs. and SS energy: 6.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -481.997438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.997438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.049928 (E_RNA) where: Base-Base interactions energy: -357.645 where: short stacking energy: -127.378 Base-Backbone interact. energy: 2.688 local terms energy: -128.093548 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -22.399 flat angles C4'-P-C4' energy: -25.774 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -36.876 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -597.113630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.113630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.532663 (E_RNA) where: Base-Base interactions energy: -438.683 where: short stacking energy: -166.604 Base-Backbone interact. energy: -0.971 local terms energy: -157.878895 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -33.637 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -46.458 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -597.851462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.851462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.149296 (E_RNA) where: Base-Base interactions energy: -435.313 where: short stacking energy: -170.299 Base-Backbone interact. energy: -0.002 local terms energy: -162.834103 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -22.511 flat angles C4'-P-C4' energy: -35.001 flat angles P-C4'-P energy: -29.137 tors. eta vs tors. theta energy: -50.066 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -574.988586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.988586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.448670 (E_RNA) where: Base-Base interactions energy: -419.853 where: short stacking energy: -158.192 Base-Backbone interact. energy: -0.343 local terms energy: -155.873289 where: bonds (distance) C4'-P energy: -32.694 bonds (distance) P-C4' energy: -28.655 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -42.092 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.621 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -548.846932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.846932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.183098 (E_RNA) where: Base-Base interactions energy: -405.022 where: short stacking energy: -145.639 Base-Backbone interact. energy: 0.881 local terms energy: -145.042310 where: bonds (distance) C4'-P energy: -23.686 bonds (distance) P-C4' energy: -28.440 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: -40.801 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -498.676235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.676235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.422116 (E_RNA) where: Base-Base interactions energy: -366.186 where: short stacking energy: -147.203 Base-Backbone interact. energy: -0.538 local terms energy: -140.697902 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -27.925 flat angles C4'-P-C4' energy: -25.434 flat angles P-C4'-P energy: -23.647 tors. eta vs tors. theta energy: -37.892 Dist. restrs. and SS energy: 8.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -525.798074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.798074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.439143 (E_RNA) where: Base-Base interactions energy: -387.473 where: short stacking energy: -148.814 Base-Backbone interact. energy: -0.356 local terms energy: -138.609804 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -24.773 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -18.743 tors. eta vs tors. theta energy: -39.555 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -501.057887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.057887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.310994 (E_RNA) where: Base-Base interactions energy: -357.636 where: short stacking energy: -138.495 Base-Backbone interact. energy: -0.546 local terms energy: -147.128500 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -31.906 flat angles C4'-P-C4' energy: -29.853 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -40.539 Dist. restrs. and SS energy: 4.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -497.787222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.787222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.328565 (E_RNA) where: Base-Base interactions energy: -371.437 where: short stacking energy: -146.348 Base-Backbone interact. energy: 3.938 local terms energy: -131.829307 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -24.142 flat angles C4'-P-C4' energy: -27.020 flat angles P-C4'-P energy: -14.280 tors. eta vs tors. theta energy: -41.108 Dist. restrs. and SS energy: 1.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -504.908905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.908905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.685642 (E_RNA) where: Base-Base interactions energy: -375.069 where: short stacking energy: -144.867 Base-Backbone interact. energy: 0.105 local terms energy: -132.721365 where: bonds (distance) C4'-P energy: -20.153 bonds (distance) P-C4' energy: -27.270 flat angles C4'-P-C4' energy: -29.754 flat angles P-C4'-P energy: -19.886 tors. eta vs tors. theta energy: -35.658 Dist. restrs. and SS energy: 2.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -454.773485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.773485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.191532 (E_RNA) where: Base-Base interactions energy: -335.288 where: short stacking energy: -126.105 Base-Backbone interact. energy: -0.540 local terms energy: -126.362973 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -24.358 flat angles C4'-P-C4' energy: -20.933 flat angles P-C4'-P energy: -18.661 tors. eta vs tors. theta energy: -37.286 Dist. restrs. and SS energy: 7.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -596.738984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.738984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.089371 (E_RNA) where: Base-Base interactions energy: -428.603 where: short stacking energy: -166.685 Base-Backbone interact. energy: -0.934 local terms energy: -167.552094 where: bonds (distance) C4'-P energy: -27.083 bonds (distance) P-C4' energy: -29.778 flat angles C4'-P-C4' energy: -36.878 flat angles P-C4'-P energy: -25.922 tors. eta vs tors. theta energy: -47.891 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -603.293945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.293945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.417825 (E_RNA) where: Base-Base interactions energy: -438.927 where: short stacking energy: -167.966 Base-Backbone interact. energy: -0.002 local terms energy: -164.488334 where: bonds (distance) C4'-P energy: -26.685 bonds (distance) P-C4' energy: -31.956 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -24.167 tors. eta vs tors. theta energy: -50.424 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -574.619828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.619828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.840170 (E_RNA) where: Base-Base interactions energy: -425.686 where: short stacking energy: -158.792 Base-Backbone interact. energy: -0.879 local terms energy: -148.468336 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -27.515 flat angles C4'-P-C4' energy: -27.852 flat angles P-C4'-P energy: -24.736 tors. eta vs tors. theta energy: -46.241 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -546.118444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.118444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.367632 (E_RNA) where: Base-Base interactions energy: -400.676 where: short stacking energy: -146.904 Base-Backbone interact. energy: -1.279 local terms energy: -144.411915 where: bonds (distance) C4'-P energy: -24.151 bonds (distance) P-C4' energy: -27.578 flat angles C4'-P-C4' energy: -27.382 flat angles P-C4'-P energy: -25.063 tors. eta vs tors. theta energy: -40.237 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -484.905516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.905516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.280001 (E_RNA) where: Base-Base interactions energy: -357.601 where: short stacking energy: -137.587 Base-Backbone interact. energy: -0.430 local terms energy: -134.249486 where: bonds (distance) C4'-P energy: -25.015 bonds (distance) P-C4' energy: -25.471 flat angles C4'-P-C4' energy: -28.354 flat angles P-C4'-P energy: -17.848 tors. eta vs tors. theta energy: -37.562 Dist. restrs. and SS energy: 7.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -509.880578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.880578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.223913 (E_RNA) where: Base-Base interactions energy: -364.687 where: short stacking energy: -142.793 Base-Backbone interact. energy: -0.123 local terms energy: -147.413771 where: bonds (distance) C4'-P energy: -23.815 bonds (distance) P-C4' energy: -31.338 flat angles C4'-P-C4' energy: -27.591 flat angles P-C4'-P energy: -23.376 tors. eta vs tors. theta energy: -41.294 Dist. restrs. and SS energy: 2.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -527.386120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.386120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.113252 (E_RNA) where: Base-Base interactions energy: -396.398 where: short stacking energy: -145.966 Base-Backbone interact. energy: -0.848 local terms energy: -130.866906 where: bonds (distance) C4'-P energy: -14.717 bonds (distance) P-C4' energy: -21.741 flat angles C4'-P-C4' energy: -29.318 flat angles P-C4'-P energy: -24.712 tors. eta vs tors. theta energy: -40.378 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -496.796310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.796310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.875017 (E_RNA) where: Base-Base interactions energy: -360.932 where: short stacking energy: -133.857 Base-Backbone interact. energy: 1.266 local terms energy: -140.209353 where: bonds (distance) C4'-P energy: -21.207 bonds (distance) P-C4' energy: -28.174 flat angles C4'-P-C4' energy: -30.695 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -39.985 Dist. restrs. and SS energy: 3.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -481.669376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.669376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.130925 (E_RNA) where: Base-Base interactions energy: -350.528 where: short stacking energy: -130.333 Base-Backbone interact. energy: -0.774 local terms energy: -133.828936 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -21.498 flat angles C4'-P-C4' energy: -28.295 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: -36.248 Dist. restrs. and SS energy: 3.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -487.181489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.181489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.179457 (E_RNA) where: Base-Base interactions energy: -365.662 where: short stacking energy: -140.957 Base-Backbone interact. energy: -0.846 local terms energy: -123.670745 where: bonds (distance) C4'-P energy: -17.356 bonds (distance) P-C4' energy: -24.599 flat angles C4'-P-C4' energy: -24.318 flat angles P-C4'-P energy: -21.164 tors. eta vs tors. theta energy: -36.233 Dist. restrs. and SS energy: 2.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -609.808728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.808728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.050582 (E_RNA) where: Base-Base interactions energy: -443.255 where: short stacking energy: -171.977 Base-Backbone interact. energy: -0.001 local terms energy: -166.794029 where: bonds (distance) C4'-P energy: -29.982 bonds (distance) P-C4' energy: -30.876 flat angles C4'-P-C4' energy: -32.568 flat angles P-C4'-P energy: -24.682 tors. eta vs tors. theta energy: -48.685 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -586.751191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.751191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.067384 (E_RNA) where: Base-Base interactions energy: -429.581 where: short stacking energy: -162.271 Base-Backbone interact. energy: -1.105 local terms energy: -156.380968 where: bonds (distance) C4'-P energy: -30.085 bonds (distance) P-C4' energy: -30.751 flat angles C4'-P-C4' energy: -27.712 flat angles P-C4'-P energy: -20.325 tors. eta vs tors. theta energy: -47.509 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -554.927067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.927067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.202873 (E_RNA) where: Base-Base interactions energy: -418.356 where: short stacking energy: -157.480 Base-Backbone interact. energy: 0.509 local terms energy: -137.355924 where: bonds (distance) C4'-P energy: -16.500 bonds (distance) P-C4' energy: -30.298 flat angles C4'-P-C4' energy: -27.460 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: -41.468 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -567.014630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.014630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.271367 (E_RNA) where: Base-Base interactions energy: -418.700 where: short stacking energy: -159.040 Base-Backbone interact. energy: -0.453 local terms energy: -149.082417 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -23.352 flat angles C4'-P-C4' energy: -30.734 flat angles P-C4'-P energy: -25.127 tors. eta vs tors. theta energy: -44.609 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.964 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -511.868607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.868607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.863320 (E_RNA) where: Base-Base interactions energy: -375.820 where: short stacking energy: -141.299 Base-Backbone interact. energy: -0.041 local terms energy: -138.002116 where: bonds (distance) C4'-P energy: -17.607 bonds (distance) P-C4' energy: -30.904 flat angles C4'-P-C4' energy: -28.910 flat angles P-C4'-P energy: -24.059 tors. eta vs tors. theta energy: -36.523 Dist. restrs. and SS energy: 1.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -476.029415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.029415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.015792 (E_RNA) where: Base-Base interactions energy: -348.864 where: short stacking energy: -135.881 Base-Backbone interact. energy: -0.495 local terms energy: -133.656135 where: bonds (distance) C4'-P energy: -27.194 bonds (distance) P-C4' energy: -23.490 flat angles C4'-P-C4' energy: -27.230 flat angles P-C4'-P energy: -19.362 tors. eta vs tors. theta energy: -36.380 Dist. restrs. and SS energy: 6.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -533.815749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.815749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.339491 (E_RNA) where: Base-Base interactions energy: -391.139 where: short stacking energy: -141.854 Base-Backbone interact. energy: 1.180 local terms energy: -144.380300 where: bonds (distance) C4'-P energy: -26.840 bonds (distance) P-C4' energy: -25.973 flat angles C4'-P-C4' energy: -27.089 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: -41.236 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -524.692598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.692598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.506097 (E_RNA) where: Base-Base interactions energy: -396.333 where: short stacking energy: -142.190 Base-Backbone interact. energy: -0.224 local terms energy: -128.949226 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -19.118 flat angles C4'-P-C4' energy: -28.645 flat angles P-C4'-P energy: -17.943 tors. eta vs tors. theta energy: -41.658 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -486.756271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.756271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.730720 (E_RNA) where: Base-Base interactions energy: -378.025 where: short stacking energy: -141.755 Base-Backbone interact. energy: -0.116 local terms energy: -113.589589 where: bonds (distance) C4'-P energy: -6.970 bonds (distance) P-C4' energy: -25.378 flat angles C4'-P-C4' energy: -24.922 flat angles P-C4'-P energy: -17.554 tors. eta vs tors. theta energy: -38.767 Dist. restrs. and SS energy: 4.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -488.996691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.996691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.650423 (E_RNA) where: Base-Base interactions energy: -366.194 where: short stacking energy: -137.177 Base-Backbone interact. energy: -1.387 local terms energy: -125.070161 where: bonds (distance) C4'-P energy: -18.711 bonds (distance) P-C4' energy: -25.557 flat angles C4'-P-C4' energy: -24.735 flat angles P-C4'-P energy: -13.025 tors. eta vs tors. theta energy: -43.041 Dist. restrs. and SS energy: 3.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -598.127368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.127368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.255484 (E_RNA) where: Base-Base interactions energy: -438.852 where: short stacking energy: -169.665 Base-Backbone interact. energy: -0.012 local terms energy: -159.391004 where: bonds (distance) C4'-P energy: -26.646 bonds (distance) P-C4' energy: -30.260 flat angles C4'-P-C4' energy: -27.961 flat angles P-C4'-P energy: -25.709 tors. eta vs tors. theta energy: -48.815 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -592.657942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.657942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.772374 (E_RNA) where: Base-Base interactions energy: -431.101 where: short stacking energy: -163.239 Base-Backbone interact. energy: -0.303 local terms energy: -161.368590 where: bonds (distance) C4'-P energy: -29.158 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -33.396 flat angles P-C4'-P energy: -23.722 tors. eta vs tors. theta energy: -48.070 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -556.087622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.087622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.785062 (E_RNA) where: Base-Base interactions energy: -405.125 where: short stacking energy: -149.662 Base-Backbone interact. energy: 1.685 local terms energy: -153.344915 where: bonds (distance) C4'-P energy: -26.088 bonds (distance) P-C4' energy: -29.837 flat angles C4'-P-C4' energy: -29.905 flat angles P-C4'-P energy: -24.575 tors. eta vs tors. theta energy: -42.940 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -537.152913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.152913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.095917 (E_RNA) where: Base-Base interactions energy: -398.774 where: short stacking energy: -150.913 Base-Backbone interact. energy: -0.208 local terms energy: -140.114290 where: bonds (distance) C4'-P energy: -25.358 bonds (distance) P-C4' energy: -28.891 flat angles C4'-P-C4' energy: -31.527 flat angles P-C4'-P energy: -16.746 tors. eta vs tors. theta energy: -37.594 Dist. restrs. and SS energy: 1.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -560.652049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.652049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.917036 (E_RNA) where: Base-Base interactions energy: -418.559 where: short stacking energy: -156.667 Base-Backbone interact. energy: -0.308 local terms energy: -142.764072 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -26.162 flat angles C4'-P-C4' energy: -25.001 flat angles P-C4'-P energy: -24.241 tors. eta vs tors. theta energy: -43.734 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.714 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -532.419466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.419466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.902628 (E_RNA) where: Base-Base interactions energy: -401.908 where: short stacking energy: -147.822 Base-Backbone interact. energy: 4.092 local terms energy: -135.086588 where: bonds (distance) C4'-P energy: -25.732 bonds (distance) P-C4' energy: -24.349 flat angles C4'-P-C4' energy: -30.234 flat angles P-C4'-P energy: -19.378 tors. eta vs tors. theta energy: -35.393 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -481.581553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.581553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.304174 (E_RNA) where: Base-Base interactions energy: -354.209 where: short stacking energy: -132.156 Base-Backbone interact. energy: 1.078 local terms energy: -137.173082 where: bonds (distance) C4'-P energy: -30.076 bonds (distance) P-C4' energy: -24.525 flat angles C4'-P-C4' energy: -32.568 flat angles P-C4'-P energy: -11.642 tors. eta vs tors. theta energy: -38.362 Dist. restrs. and SS energy: 8.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -492.302106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.302106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.027246 (E_RNA) where: Base-Base interactions energy: -371.523 where: short stacking energy: -140.327 Base-Backbone interact. energy: 0.535 local terms energy: -124.039031 where: bonds (distance) C4'-P energy: -20.858 bonds (distance) P-C4' energy: -19.280 flat angles C4'-P-C4' energy: -26.436 flat angles P-C4'-P energy: -20.425 tors. eta vs tors. theta energy: -37.040 Dist. restrs. and SS energy: 2.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -494.925073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.925073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.831842 (E_RNA) where: Base-Base interactions energy: -364.186 where: short stacking energy: -136.797 Base-Backbone interact. energy: -1.241 local terms energy: -132.403923 where: bonds (distance) C4'-P energy: -29.529 bonds (distance) P-C4' energy: -21.011 flat angles C4'-P-C4' energy: -27.209 flat angles P-C4'-P energy: -18.801 tors. eta vs tors. theta energy: -35.853 Dist. restrs. and SS energy: 2.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -495.235632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.235632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.711370 (E_RNA) where: Base-Base interactions energy: -370.121 where: short stacking energy: -133.098 Base-Backbone interact. energy: -0.709 local terms energy: -124.881496 where: bonds (distance) C4'-P energy: -19.118 bonds (distance) P-C4' energy: -26.721 flat angles C4'-P-C4' energy: -24.760 flat angles P-C4'-P energy: -17.455 tors. eta vs tors. theta energy: -36.827 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -597.259155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.259155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.539099 (E_RNA) where: Base-Base interactions energy: -431.632 where: short stacking energy: -166.739 Base-Backbone interact. energy: -0.568 local terms energy: -165.339452 where: bonds (distance) C4'-P energy: -29.057 bonds (distance) P-C4' energy: -29.729 flat angles C4'-P-C4' energy: -34.931 flat angles P-C4'-P energy: -24.991 tors. eta vs tors. theta energy: -46.631 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -591.735453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.735453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.786194 (E_RNA) where: Base-Base interactions energy: -433.035 where: short stacking energy: -165.809 Base-Backbone interact. energy: -0.001 local terms energy: -158.750709 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -29.048 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -25.268 tors. eta vs tors. theta energy: -47.173 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -546.718441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.718441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.211406 (E_RNA) where: Base-Base interactions energy: -407.626 where: short stacking energy: -153.420 Base-Backbone interact. energy: -0.256 local terms energy: -139.329685 where: bonds (distance) C4'-P energy: -22.777 bonds (distance) P-C4' energy: -26.289 flat angles C4'-P-C4' energy: -28.619 flat angles P-C4'-P energy: -20.822 tors. eta vs tors. theta energy: -40.823 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -535.678408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.678408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.794600 (E_RNA) where: Base-Base interactions energy: -393.098 where: short stacking energy: -146.718 Base-Backbone interact. energy: -0.411 local terms energy: -143.286049 where: bonds (distance) C4'-P energy: -28.464 bonds (distance) P-C4' energy: -29.014 flat angles C4'-P-C4' energy: -29.874 flat angles P-C4'-P energy: -18.409 tors. eta vs tors. theta energy: -37.524 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -547.198203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.198203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.496127 (E_RNA) where: Base-Base interactions energy: -403.845 where: short stacking energy: -147.839 Base-Backbone interact. energy: -0.500 local terms energy: -143.150435 where: bonds (distance) C4'-P energy: -28.010 bonds (distance) P-C4' energy: -28.415 flat angles C4'-P-C4' energy: -27.326 flat angles P-C4'-P energy: -21.535 tors. eta vs tors. theta energy: -37.864 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -555.256381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.256381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.931753 (E_RNA) where: Base-Base interactions energy: -411.603 where: short stacking energy: -156.462 Base-Backbone interact. energy: -0.280 local terms energy: -144.155979 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -27.552 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -18.603 tors. eta vs tors. theta energy: -44.466 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -512.059958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.059958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.168013 (E_RNA) where: Base-Base interactions energy: -369.815 where: short stacking energy: -140.249 Base-Backbone interact. energy: -0.035 local terms energy: -143.318248 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -33.882 flat angles P-C4'-P energy: -18.799 tors. eta vs tors. theta energy: -40.853 Dist. restrs. and SS energy: 1.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -464.262263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.262263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.945814 (E_RNA) where: Base-Base interactions energy: -337.260 where: short stacking energy: -131.673 Base-Backbone interact. energy: -1.617 local terms energy: -139.068240 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -26.650 flat angles C4'-P-C4' energy: -27.350 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -39.427 Dist. restrs. and SS energy: 13.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -494.942120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.942120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.962341 (E_RNA) where: Base-Base interactions energy: -361.544 where: short stacking energy: -134.290 Base-Backbone interact. energy: 0.024 local terms energy: -135.442409 where: bonds (distance) C4'-P energy: -22.078 bonds (distance) P-C4' energy: -26.049 flat angles C4'-P-C4' energy: -31.517 flat angles P-C4'-P energy: -20.216 tors. eta vs tors. theta energy: -35.582 Dist. restrs. and SS energy: 2.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -482.122463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.122463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.616835 (E_RNA) where: Base-Base interactions energy: -364.876 where: short stacking energy: -129.537 Base-Backbone interact. energy: -0.941 local terms energy: -118.800072 where: bonds (distance) C4'-P energy: -13.049 bonds (distance) P-C4' energy: -19.345 flat angles C4'-P-C4' energy: -27.611 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -38.737 Dist. restrs. and SS energy: 2.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -589.806871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.806871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.996256 (E_RNA) where: Base-Base interactions energy: -425.771 where: short stacking energy: -163.152 Base-Backbone interact. energy: -0.247 local terms energy: -163.978754 where: bonds (distance) C4'-P energy: -30.536 bonds (distance) P-C4' energy: -28.463 flat angles C4'-P-C4' energy: -33.062 flat angles P-C4'-P energy: -25.406 tors. eta vs tors. theta energy: -46.511 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -605.529983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.529983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.823314 (E_RNA) where: Base-Base interactions energy: -438.845 where: short stacking energy: -169.937 Base-Backbone interact. energy: -0.004 local terms energy: -166.974130 where: bonds (distance) C4'-P energy: -28.648 bonds (distance) P-C4' energy: -27.295 flat angles C4'-P-C4' energy: -33.789 flat angles P-C4'-P energy: -26.759 tors. eta vs tors. theta energy: -50.484 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -553.217732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.217732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.824359 (E_RNA) where: Base-Base interactions energy: -392.363 where: short stacking energy: -149.313 Base-Backbone interact. energy: -0.326 local terms energy: -161.134893 where: bonds (distance) C4'-P energy: -30.477 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -34.476 flat angles P-C4'-P energy: -24.205 tors. eta vs tors. theta energy: -43.564 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -552.604984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.604984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.970569 (E_RNA) where: Base-Base interactions energy: -408.567 where: short stacking energy: -151.803 Base-Backbone interact. energy: 1.773 local terms energy: -146.176647 where: bonds (distance) C4'-P energy: -26.046 bonds (distance) P-C4' energy: -23.742 flat angles C4'-P-C4' energy: -30.940 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -42.460 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -522.031663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.031663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.214769 (E_RNA) where: Base-Base interactions energy: -394.109 where: short stacking energy: -145.713 Base-Backbone interact. energy: -0.016 local terms energy: -130.089815 where: bonds (distance) C4'-P energy: -17.859 bonds (distance) P-C4' energy: -20.699 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -38.975 Dist. restrs. and SS energy: 2.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -559.745006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.745006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.076066 (E_RNA) where: Base-Base interactions energy: -411.774 where: short stacking energy: -156.967 Base-Backbone interact. energy: -0.289 local terms energy: -149.834294 where: bonds (distance) C4'-P energy: -25.988 bonds (distance) P-C4' energy: -31.091 flat angles C4'-P-C4' energy: -28.969 flat angles P-C4'-P energy: -20.701 tors. eta vs tors. theta energy: -43.085 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.821 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -510.171421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.171421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.049990 (E_RNA) where: Base-Base interactions energy: -384.347 where: short stacking energy: -141.409 Base-Backbone interact. energy: 2.362 local terms energy: -131.318093 where: bonds (distance) C4'-P energy: -20.181 bonds (distance) P-C4' energy: -27.073 flat angles C4'-P-C4' energy: -25.491 flat angles P-C4'-P energy: -20.362 tors. eta vs tors. theta energy: -38.212 Dist. restrs. and SS energy: 2.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -511.183562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.183562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.898574 (E_RNA) where: Base-Base interactions energy: -376.311 where: short stacking energy: -142.200 Base-Backbone interact. energy: -0.628 local terms energy: -136.959130 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -28.828 flat angles C4'-P-C4' energy: -29.678 flat angles P-C4'-P energy: -14.341 tors. eta vs tors. theta energy: -40.734 Dist. restrs. and SS energy: 2.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -448.535459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.535459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.401981 (E_RNA) where: Base-Base interactions energy: -333.594 where: short stacking energy: -134.478 Base-Backbone interact. energy: -0.413 local terms energy: -123.395615 where: bonds (distance) C4'-P energy: -16.534 bonds (distance) P-C4' energy: -22.806 flat angles C4'-P-C4' energy: -26.597 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: -36.250 Dist. restrs. and SS energy: 8.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -496.247868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.247868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.189720 (E_RNA) where: Base-Base interactions energy: -371.476 where: short stacking energy: -143.962 Base-Backbone interact. energy: -0.716 local terms energy: -125.997368 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -24.322 flat angles C4'-P-C4' energy: -23.230 flat angles P-C4'-P energy: -14.976 tors. eta vs tors. theta energy: -37.368 Dist. restrs. and SS energy: 1.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -611.097044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.097044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.406862 (E_RNA) where: Base-Base interactions energy: -447.322 where: short stacking energy: -175.641 Base-Backbone interact. energy: -0.910 local terms energy: -163.174838 where: bonds (distance) C4'-P energy: -27.515 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -25.205 tors. eta vs tors. theta energy: -50.508 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -585.251988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.251988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.520724 (E_RNA) where: Base-Base interactions energy: -429.557 where: short stacking energy: -163.781 Base-Backbone interact. energy: -0.309 local terms energy: -155.655298 where: bonds (distance) C4'-P energy: -30.229 bonds (distance) P-C4' energy: -31.880 flat angles C4'-P-C4' energy: -26.182 flat angles P-C4'-P energy: -22.899 tors. eta vs tors. theta energy: -44.465 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -557.850712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.850712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.709560 (E_RNA) where: Base-Base interactions energy: -407.641 where: short stacking energy: -148.062 Base-Backbone interact. energy: -0.084 local terms energy: -150.984573 where: bonds (distance) C4'-P energy: -28.193 bonds (distance) P-C4' energy: -28.880 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -39.609 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -529.677096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.677096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.633606 (E_RNA) where: Base-Base interactions energy: -391.016 where: short stacking energy: -139.411 Base-Backbone interact. energy: -1.037 local terms energy: -140.580320 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -27.949 flat angles C4'-P-C4' energy: -25.614 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -42.000 Dist. restrs. and SS energy: 2.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -553.261921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.261921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.746235 (E_RNA) where: Base-Base interactions energy: -412.282 where: short stacking energy: -155.049 Base-Backbone interact. energy: -0.283 local terms energy: -141.181380 where: bonds (distance) C4'-P energy: -24.279 bonds (distance) P-C4' energy: -23.700 flat angles C4'-P-C4' energy: -24.835 flat angles P-C4'-P energy: -23.998 tors. eta vs tors. theta energy: -44.370 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -514.237253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.237253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.879215 (E_RNA) where: Base-Base interactions energy: -385.701 where: short stacking energy: -137.198 Base-Backbone interact. energy: -0.507 local terms energy: -129.670572 where: bonds (distance) C4'-P energy: -17.176 bonds (distance) P-C4' energy: -25.866 flat angles C4'-P-C4' energy: -30.039 flat angles P-C4'-P energy: -17.163 tors. eta vs tors. theta energy: -39.427 Dist. restrs. and SS energy: 1.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -514.109776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.109776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.411518 (E_RNA) where: Base-Base interactions energy: -371.638 where: short stacking energy: -136.251 Base-Backbone interact. energy: 0.666 local terms energy: -143.439874 where: bonds (distance) C4'-P energy: -30.796 bonds (distance) P-C4' energy: -24.766 flat angles C4'-P-C4' energy: -28.961 flat angles P-C4'-P energy: -22.088 tors. eta vs tors. theta energy: -36.829 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -510.264349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.264349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.627508 (E_RNA) where: Base-Base interactions energy: -381.228 where: short stacking energy: -143.068 Base-Backbone interact. energy: -0.943 local terms energy: -130.456603 where: bonds (distance) C4'-P energy: -18.749 bonds (distance) P-C4' energy: -29.056 flat angles C4'-P-C4' energy: -25.396 flat angles P-C4'-P energy: -16.275 tors. eta vs tors. theta energy: -40.981 Dist. restrs. and SS energy: 2.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -490.029784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.029784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.418031 (E_RNA) where: Base-Base interactions energy: -357.276 where: short stacking energy: -130.705 Base-Backbone interact. energy: 2.803 local terms energy: -136.944980 where: bonds (distance) C4'-P energy: -20.357 bonds (distance) P-C4' energy: -21.639 flat angles C4'-P-C4' energy: -33.851 flat angles P-C4'-P energy: -20.588 tors. eta vs tors. theta energy: -40.510 Dist. restrs. and SS energy: 1.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -426.564057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.564057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.605578 (E_RNA) where: Base-Base interactions energy: -317.145 where: short stacking energy: -116.221 Base-Backbone interact. energy: -0.115 local terms energy: -121.345436 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -18.327 flat angles C4'-P-C4' energy: -32.153 flat angles P-C4'-P energy: -12.369 tors. eta vs tors. theta energy: -34.392 Dist. restrs. and SS energy: 12.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -606.018972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.018972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.255547 (E_RNA) where: Base-Base interactions energy: -444.949 where: short stacking energy: -172.013 Base-Backbone interact. energy: -0.005 local terms energy: -161.301775 where: bonds (distance) C4'-P energy: -28.540 bonds (distance) P-C4' energy: -29.817 flat angles C4'-P-C4' energy: -30.871 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -50.173 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -583.894462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.894462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.272499 (E_RNA) where: Base-Base interactions energy: -427.814 where: short stacking energy: -162.030 Base-Backbone interact. energy: -0.176 local terms energy: -156.282508 where: bonds (distance) C4'-P energy: -26.639 bonds (distance) P-C4' energy: -30.340 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -46.059 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -556.741579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.741579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.219417 (E_RNA) where: Base-Base interactions energy: -409.405 where: short stacking energy: -155.127 Base-Backbone interact. energy: -0.790 local terms energy: -147.025086 where: bonds (distance) C4'-P energy: -28.420 bonds (distance) P-C4' energy: -25.929 flat angles C4'-P-C4' energy: -30.128 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: -40.251 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -567.977389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.977389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.350986 (E_RNA) where: Base-Base interactions energy: -416.049 where: short stacking energy: -159.563 Base-Backbone interact. energy: -0.277 local terms energy: -152.182005 where: bonds (distance) C4'-P energy: -28.220 bonds (distance) P-C4' energy: -29.398 flat angles C4'-P-C4' energy: -29.510 flat angles P-C4'-P energy: -18.592 tors. eta vs tors. theta energy: -46.462 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -539.605763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.605763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.881304 (E_RNA) where: Base-Base interactions energy: -391.909 where: short stacking energy: -151.203 Base-Backbone interact. energy: -0.511 local terms energy: -147.461134 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -28.297 flat angles C4'-P-C4' energy: -34.266 flat angles P-C4'-P energy: -23.336 tors. eta vs tors. theta energy: -38.167 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -507.426231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.426231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.152776 (E_RNA) where: Base-Base interactions energy: -376.840 where: short stacking energy: -142.806 Base-Backbone interact. energy: -0.155 local terms energy: -135.998459 where: bonds (distance) C4'-P energy: -16.580 bonds (distance) P-C4' energy: -26.377 flat angles C4'-P-C4' energy: -33.456 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -38.291 Dist. restrs. and SS energy: 1.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.841 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -501.911529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.911529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.943943 (E_RNA) where: Base-Base interactions energy: -367.302 where: short stacking energy: -136.987 Base-Backbone interact. energy: -0.114 local terms energy: -135.527915 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -31.221 flat angles C4'-P-C4' energy: -24.825 flat angles P-C4'-P energy: -14.929 tors. eta vs tors. theta energy: -39.752 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -491.932955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.932955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.916361 (E_RNA) where: Base-Base interactions energy: -358.964 where: short stacking energy: -143.568 Base-Backbone interact. energy: 2.735 local terms energy: -140.687053 where: bonds (distance) C4'-P energy: -22.325 bonds (distance) P-C4' energy: -29.337 flat angles C4'-P-C4' energy: -22.703 flat angles P-C4'-P energy: -24.733 tors. eta vs tors. theta energy: -41.589 Dist. restrs. and SS energy: 4.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -482.376040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.376040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.103486 (E_RNA) where: Base-Base interactions energy: -373.784 where: short stacking energy: -134.865 Base-Backbone interact. energy: 1.274 local terms energy: -110.593377 where: bonds (distance) C4'-P energy: -15.284 bonds (distance) P-C4' energy: -13.310 flat angles C4'-P-C4' energy: -26.584 flat angles P-C4'-P energy: -18.280 tors. eta vs tors. theta energy: -37.135 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -436.805457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.805457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.440429 (E_RNA) where: Base-Base interactions energy: -322.955 where: short stacking energy: -124.536 Base-Backbone interact. energy: -0.378 local terms energy: -120.106891 where: bonds (distance) C4'-P energy: -29.419 bonds (distance) P-C4' energy: -20.935 flat angles C4'-P-C4' energy: -24.191 flat angles P-C4'-P energy: -14.412 tors. eta vs tors. theta energy: -31.150 Dist. restrs. and SS energy: 6.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -604.273280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.273280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.480138 (E_RNA) where: Base-Base interactions energy: -444.304 where: short stacking energy: -172.364 Base-Backbone interact. energy: -0.832 local terms energy: -159.343646 where: bonds (distance) C4'-P energy: -28.749 bonds (distance) P-C4' energy: -26.493 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -23.825 tors. eta vs tors. theta energy: -50.627 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -591.412381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.412381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.467615 (E_RNA) where: Base-Base interactions energy: -431.275 where: short stacking energy: -157.898 Base-Backbone interact. energy: -0.235 local terms energy: -159.957811 where: bonds (distance) C4'-P energy: -29.822 bonds (distance) P-C4' energy: -27.674 flat angles C4'-P-C4' energy: -33.464 flat angles P-C4'-P energy: -23.177 tors. eta vs tors. theta energy: -45.821 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -574.029577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.029577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.544212 (E_RNA) where: Base-Base interactions energy: -427.006 where: short stacking energy: -161.401 Base-Backbone interact. energy: -0.695 local terms energy: -146.842319 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -25.135 flat angles C4'-P-C4' energy: -27.144 flat angles P-C4'-P energy: -22.517 tors. eta vs tors. theta energy: -46.814 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -539.861092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.861092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.613727 (E_RNA) where: Base-Base interactions energy: -409.227 where: short stacking energy: -158.535 Base-Backbone interact. energy: 1.046 local terms energy: -132.432630 where: bonds (distance) C4'-P energy: -23.918 bonds (distance) P-C4' energy: -23.963 flat angles C4'-P-C4' energy: -29.659 flat angles P-C4'-P energy: -15.596 tors. eta vs tors. theta energy: -39.297 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -535.794789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.794789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.231506 (E_RNA) where: Base-Base interactions energy: -393.537 where: short stacking energy: -146.828 Base-Backbone interact. energy: 1.431 local terms energy: -144.126046 where: bonds (distance) C4'-P energy: -26.358 bonds (distance) P-C4' energy: -27.393 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -17.246 tors. eta vs tors. theta energy: -41.967 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -515.609246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.609246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.372536 (E_RNA) where: Base-Base interactions energy: -389.256 where: short stacking energy: -145.023 Base-Backbone interact. energy: 3.472 local terms energy: -130.797288 where: bonds (distance) C4'-P energy: -23.623 bonds (distance) P-C4' energy: -18.938 flat angles C4'-P-C4' energy: -27.391 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -39.220 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -516.582046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.582046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.503255 (E_RNA) where: Base-Base interactions energy: -380.318 where: short stacking energy: -136.734 Base-Backbone interact. energy: -0.143 local terms energy: -137.041825 where: bonds (distance) C4'-P energy: -21.406 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -26.701 flat angles P-C4'-P energy: -20.063 tors. eta vs tors. theta energy: -39.811 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -492.575783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.575783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.208368 (E_RNA) where: Base-Base interactions energy: -364.361 where: short stacking energy: -138.062 Base-Backbone interact. energy: -0.014 local terms energy: -130.833516 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -25.785 flat angles C4'-P-C4' energy: -30.254 flat angles P-C4'-P energy: -15.443 tors. eta vs tors. theta energy: -36.951 Dist. restrs. and SS energy: 2.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -501.657905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.657905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.945729 (E_RNA) where: Base-Base interactions energy: -371.665 where: short stacking energy: -140.423 Base-Backbone interact. energy: -2.609 local terms energy: -128.672057 where: bonds (distance) C4'-P energy: -10.151 bonds (distance) P-C4' energy: -26.265 flat angles C4'-P-C4' energy: -25.720 flat angles P-C4'-P energy: -24.994 tors. eta vs tors. theta energy: -41.542 Dist. restrs. and SS energy: 1.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -440.674911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.674911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.511736 (E_RNA) where: Base-Base interactions energy: -343.472 where: short stacking energy: -132.172 Base-Backbone interact. energy: -1.162 local terms energy: -103.877083 where: bonds (distance) C4'-P energy: -16.289 bonds (distance) P-C4' energy: -20.553 flat angles C4'-P-C4' energy: -17.560 flat angles P-C4'-P energy: -14.070 tors. eta vs tors. theta energy: -35.406 Dist. restrs. and SS energy: 7.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -606.687411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.687411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.851919 (E_RNA) where: Base-Base interactions energy: -450.011 where: short stacking energy: -174.609 Base-Backbone interact. energy: -0.005 local terms energy: -156.836219 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -28.068 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -49.841 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -587.323308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.323308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.603993 (E_RNA) where: Base-Base interactions energy: -424.526 where: short stacking energy: -160.625 Base-Backbone interact. energy: -0.261 local terms energy: -162.817563 where: bonds (distance) C4'-P energy: -30.587 bonds (distance) P-C4' energy: -28.690 flat angles C4'-P-C4' energy: -34.128 flat angles P-C4'-P energy: -25.561 tors. eta vs tors. theta energy: -43.852 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -570.613716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.613716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.969786 (E_RNA) where: Base-Base interactions energy: -423.558 where: short stacking energy: -164.473 Base-Backbone interact. energy: -0.576 local terms energy: -146.835777 where: bonds (distance) C4'-P energy: -26.016 bonds (distance) P-C4' energy: -24.777 flat angles C4'-P-C4' energy: -26.461 flat angles P-C4'-P energy: -25.216 tors. eta vs tors. theta energy: -44.365 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -548.782176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.782176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.402260 (E_RNA) where: Base-Base interactions energy: -406.207 where: short stacking energy: -155.922 Base-Backbone interact. energy: 2.528 local terms energy: -145.723934 where: bonds (distance) C4'-P energy: -27.341 bonds (distance) P-C4' energy: -26.839 flat angles C4'-P-C4' energy: -29.995 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -37.964 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -539.240247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.240247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.629009 (E_RNA) where: Base-Base interactions energy: -390.037 where: short stacking energy: -144.953 Base-Backbone interact. energy: -0.367 local terms energy: -149.224847 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -29.927 flat angles C4'-P-C4' energy: -35.019 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: -39.998 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -510.626366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.626366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.239370 (E_RNA) where: Base-Base interactions energy: -381.145 where: short stacking energy: -141.004 Base-Backbone interact. energy: -0.288 local terms energy: -130.805537 where: bonds (distance) C4'-P energy: -26.422 bonds (distance) P-C4' energy: -25.014 flat angles C4'-P-C4' energy: -26.837 flat angles P-C4'-P energy: -15.238 tors. eta vs tors. theta energy: -37.294 Dist. restrs. and SS energy: 1.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -517.130075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.130075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.680337 (E_RNA) where: Base-Base interactions energy: -384.489 where: short stacking energy: -144.066 Base-Backbone interact. energy: -0.344 local terms energy: -135.405702 where: bonds (distance) C4'-P energy: -19.405 bonds (distance) P-C4' energy: -29.601 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -18.138 tors. eta vs tors. theta energy: -38.768 Dist. restrs. and SS energy: 2.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.558 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -502.679307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.679307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.798092 (E_RNA) where: Base-Base interactions energy: -370.669 where: short stacking energy: -133.412 Base-Backbone interact. energy: 0.865 local terms energy: -133.993554 where: bonds (distance) C4'-P energy: -18.765 bonds (distance) P-C4' energy: -27.407 flat angles C4'-P-C4' energy: -27.431 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -41.234 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -487.868957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.868957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.346228 (E_RNA) where: Base-Base interactions energy: -361.345 where: short stacking energy: -129.809 Base-Backbone interact. energy: -0.601 local terms energy: -129.400745 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -27.643 flat angles C4'-P-C4' energy: -26.424 flat angles P-C4'-P energy: -18.586 tors. eta vs tors. theta energy: -33.869 Dist. restrs. and SS energy: 3.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -447.777401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.777401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.392898 (E_RNA) where: Base-Base interactions energy: -329.321 where: short stacking energy: -124.236 Base-Backbone interact. energy: -0.303 local terms energy: -125.768403 where: bonds (distance) C4'-P energy: -21.341 bonds (distance) P-C4' energy: -19.928 flat angles C4'-P-C4' energy: -28.049 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -35.736 Dist. restrs. and SS energy: 7.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -609.140139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.140139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.155312 (E_RNA) where: Base-Base interactions energy: -442.075 where: short stacking energy: -173.872 Base-Backbone interact. energy: -0.000 local terms energy: -167.079542 where: bonds (distance) C4'-P energy: -29.865 bonds (distance) P-C4' energy: -24.205 flat angles C4'-P-C4' energy: -35.644 flat angles P-C4'-P energy: -24.454 tors. eta vs tors. theta energy: -52.911 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -580.798750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.798750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.923179 (E_RNA) where: Base-Base interactions energy: -425.970 where: short stacking energy: -160.013 Base-Backbone interact. energy: -0.394 local terms energy: -154.559369 where: bonds (distance) C4'-P energy: -25.604 bonds (distance) P-C4' energy: -34.039 flat angles C4'-P-C4' energy: -27.475 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: -44.360 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -570.703533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.703533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.753304 (E_RNA) where: Base-Base interactions energy: -429.291 where: short stacking energy: -160.025 Base-Backbone interact. energy: -0.275 local terms energy: -141.187629 where: bonds (distance) C4'-P energy: -17.310 bonds (distance) P-C4' energy: -26.020 flat angles C4'-P-C4' energy: -30.180 flat angles P-C4'-P energy: -21.042 tors. eta vs tors. theta energy: -46.636 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -550.081018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.081018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.436580 (E_RNA) where: Base-Base interactions energy: -410.336 where: short stacking energy: -153.084 Base-Backbone interact. energy: -0.998 local terms energy: -139.102535 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -22.460 flat angles C4'-P-C4' energy: -32.358 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -40.313 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -517.909544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.909544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.761666 (E_RNA) where: Base-Base interactions energy: -389.488 where: short stacking energy: -146.116 Base-Backbone interact. energy: -0.610 local terms energy: -129.663652 where: bonds (distance) C4'-P energy: -19.855 bonds (distance) P-C4' energy: -29.937 flat angles C4'-P-C4' energy: -27.952 flat angles P-C4'-P energy: -14.879 tors. eta vs tors. theta energy: -37.041 Dist. restrs. and SS energy: 1.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -526.263269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.263269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.656492 (E_RNA) where: Base-Base interactions energy: -389.371 where: short stacking energy: -138.169 Base-Backbone interact. energy: -0.341 local terms energy: -136.945035 where: bonds (distance) C4'-P energy: -30.929 bonds (distance) P-C4' energy: -25.396 flat angles C4'-P-C4' energy: -28.751 flat angles P-C4'-P energy: -14.969 tors. eta vs tors. theta energy: -36.901 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -516.276749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.276749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.947335 (E_RNA) where: Base-Base interactions energy: -385.326 where: short stacking energy: -143.848 Base-Backbone interact. energy: 0.531 local terms energy: -132.152230 where: bonds (distance) C4'-P energy: -22.199 bonds (distance) P-C4' energy: -24.399 flat angles C4'-P-C4' energy: -28.917 flat angles P-C4'-P energy: -15.868 tors. eta vs tors. theta energy: -40.769 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -492.326744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.326744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.858868 (E_RNA) where: Base-Base interactions energy: -368.644 where: short stacking energy: -133.292 Base-Backbone interact. energy: -1.118 local terms energy: -125.539374 where: bonds (distance) C4'-P energy: -27.464 bonds (distance) P-C4' energy: -18.388 flat angles C4'-P-C4' energy: -26.949 flat angles P-C4'-P energy: -19.135 tors. eta vs tors. theta energy: -33.603 Dist. restrs. and SS energy: 1.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.442 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -454.524019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.524019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.279111 (E_RNA) where: Base-Base interactions energy: -331.417 where: short stacking energy: -133.468 Base-Backbone interact. energy: -0.888 local terms energy: -131.974652 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -28.073 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -15.637 tors. eta vs tors. theta energy: -36.273 Dist. restrs. and SS energy: 9.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -466.675925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.675925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.745444 (E_RNA) where: Base-Base interactions energy: -360.161 where: short stacking energy: -127.891 Base-Backbone interact. energy: -0.010 local terms energy: -113.574583 where: bonds (distance) C4'-P energy: -20.608 bonds (distance) P-C4' energy: -16.210 flat angles C4'-P-C4' energy: -27.406 flat angles P-C4'-P energy: -13.808 tors. eta vs tors. theta energy: -35.543 Dist. restrs. and SS energy: 7.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -615.432131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.432131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.582987 (E_RNA) where: Base-Base interactions energy: -445.250 where: short stacking energy: -173.242 Base-Backbone interact. energy: -0.000 local terms energy: -170.332849 where: bonds (distance) C4'-P energy: -29.111 bonds (distance) P-C4' energy: -32.875 flat angles C4'-P-C4' energy: -34.957 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -50.255 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -583.422109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.422109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.551187 (E_RNA) where: Base-Base interactions energy: -429.243 where: short stacking energy: -167.205 Base-Backbone interact. energy: -0.977 local terms energy: -153.330668 where: bonds (distance) C4'-P energy: -27.037 bonds (distance) P-C4' energy: -28.745 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -20.728 tors. eta vs tors. theta energy: -46.698 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -576.706123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.706123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.141969 (E_RNA) where: Base-Base interactions energy: -422.483 where: short stacking energy: -164.148 Base-Backbone interact. energy: -0.238 local terms energy: -154.421232 where: bonds (distance) C4'-P energy: -29.490 bonds (distance) P-C4' energy: -26.758 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -46.904 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -552.924392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.924392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.482806 (E_RNA) where: Base-Base interactions energy: -397.989 where: short stacking energy: -152.829 Base-Backbone interact. energy: 0.328 local terms energy: -155.821711 where: bonds (distance) C4'-P energy: -27.677 bonds (distance) P-C4' energy: -29.870 flat angles C4'-P-C4' energy: -31.168 flat angles P-C4'-P energy: -27.663 tors. eta vs tors. theta energy: -39.444 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -525.791542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.791542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.429596 (E_RNA) where: Base-Base interactions energy: -382.905 where: short stacking energy: -140.408 Base-Backbone interact. energy: -0.171 local terms energy: -145.353585 where: bonds (distance) C4'-P energy: -24.859 bonds (distance) P-C4' energy: -30.546 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -18.792 tors. eta vs tors. theta energy: -39.771 Dist. restrs. and SS energy: 2.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -529.993322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.993322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.736690 (E_RNA) where: Base-Base interactions energy: -395.850 where: short stacking energy: -145.190 Base-Backbone interact. energy: -0.778 local terms energy: -134.108811 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -24.494 flat angles C4'-P-C4' energy: -28.670 flat angles P-C4'-P energy: -19.445 tors. eta vs tors. theta energy: -39.458 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -531.353118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.353118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.010673 (E_RNA) where: Base-Base interactions energy: -405.546 where: short stacking energy: -152.966 Base-Backbone interact. energy: 3.317 local terms energy: -129.781947 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -19.156 flat angles C4'-P-C4' energy: -27.820 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -39.190 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -466.106564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.106564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.951629 (E_RNA) where: Base-Base interactions energy: -344.808 where: short stacking energy: -135.244 Base-Backbone interact. energy: -0.085 local terms energy: -131.058529 where: bonds (distance) C4'-P energy: -22.590 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -25.998 flat angles P-C4'-P energy: -20.591 tors. eta vs tors. theta energy: -36.862 Dist. restrs. and SS energy: 9.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -515.082602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.082602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.302112 (E_RNA) where: Base-Base interactions energy: -390.452 where: short stacking energy: -140.879 Base-Backbone interact. energy: 5.090 local terms energy: -133.000334 where: bonds (distance) C4'-P energy: -22.472 bonds (distance) P-C4' energy: -19.210 flat angles C4'-P-C4' energy: -33.599 flat angles P-C4'-P energy: -17.917 tors. eta vs tors. theta energy: -39.803 Dist. restrs. and SS energy: 2.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.060 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -481.980757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.980757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.357457 (E_RNA) where: Base-Base interactions energy: -355.953 where: short stacking energy: -129.544 Base-Backbone interact. energy: 2.202 local terms energy: -129.606326 where: bonds (distance) C4'-P energy: -26.534 bonds (distance) P-C4' energy: -17.128 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -16.215 tors. eta vs tors. theta energy: -39.425 Dist. restrs. and SS energy: 1.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -607.994435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.994435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.600631 (E_RNA) where: Base-Base interactions energy: -436.706 where: short stacking energy: -172.130 Base-Backbone interact. energy: -0.219 local terms energy: -171.675331 where: bonds (distance) C4'-P energy: -30.860 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -32.856 flat angles P-C4'-P energy: -25.627 tors. eta vs tors. theta energy: -53.124 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -586.216216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.216216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.366822 (E_RNA) where: Base-Base interactions energy: -432.395 where: short stacking energy: -162.472 Base-Backbone interact. energy: -0.344 local terms energy: -153.627277 where: bonds (distance) C4'-P energy: -25.499 bonds (distance) P-C4' energy: -29.842 flat angles C4'-P-C4' energy: -29.932 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -45.203 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -580.750112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.750112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.184928 (E_RNA) where: Base-Base interactions energy: -422.737 where: short stacking energy: -162.892 Base-Backbone interact. energy: -0.349 local terms energy: -158.098010 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -30.421 flat angles C4'-P-C4' energy: -29.751 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -47.894 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -549.677089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.677089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.857402 (E_RNA) where: Base-Base interactions energy: -399.459 where: short stacking energy: -149.904 Base-Backbone interact. energy: 0.773 local terms energy: -152.172072 where: bonds (distance) C4'-P energy: -23.351 bonds (distance) P-C4' energy: -31.591 flat angles C4'-P-C4' energy: -31.730 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -41.188 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -545.767748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.767748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.335015 (E_RNA) where: Base-Base interactions energy: -404.776 where: short stacking energy: -154.439 Base-Backbone interact. energy: 1.720 local terms energy: -143.279122 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -30.385 flat angles C4'-P-C4' energy: -28.619 flat angles P-C4'-P energy: -19.567 tors. eta vs tors. theta energy: -41.227 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -510.773565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.773565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.878749 (E_RNA) where: Base-Base interactions energy: -370.638 where: short stacking energy: -142.905 Base-Backbone interact. energy: -1.040 local terms energy: -141.200786 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -28.237 flat angles P-C4'-P energy: -20.325 tors. eta vs tors. theta energy: -40.914 Dist. restrs. and SS energy: 2.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -506.897363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.897363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.996673 (E_RNA) where: Base-Base interactions energy: -391.451 where: short stacking energy: -143.009 Base-Backbone interact. energy: 2.735 local terms energy: -119.280401 where: bonds (distance) C4'-P energy: -14.959 bonds (distance) P-C4' energy: -16.578 flat angles C4'-P-C4' energy: -26.506 flat angles P-C4'-P energy: -20.365 tors. eta vs tors. theta energy: -40.873 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -474.613330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.613330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.371360 (E_RNA) where: Base-Base interactions energy: -342.725 where: short stacking energy: -130.432 Base-Backbone interact. energy: -0.731 local terms energy: -135.915237 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -27.321 flat angles C4'-P-C4' energy: -26.782 flat angles P-C4'-P energy: -18.531 tors. eta vs tors. theta energy: -41.258 Dist. restrs. and SS energy: 4.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -473.591771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.591771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.412714 (E_RNA) where: Base-Base interactions energy: -361.615 where: short stacking energy: -135.641 Base-Backbone interact. energy: 0.785 local terms energy: -114.582715 where: bonds (distance) C4'-P energy: -15.081 bonds (distance) P-C4' energy: -20.256 flat angles C4'-P-C4' energy: -25.564 flat angles P-C4'-P energy: -16.818 tors. eta vs tors. theta energy: -36.863 Dist. restrs. and SS energy: 1.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -488.498466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.498466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.113823 (E_RNA) where: Base-Base interactions energy: -360.615 where: short stacking energy: -127.332 Base-Backbone interact. energy: -0.703 local terms energy: -128.663921 where: bonds (distance) C4'-P energy: -16.526 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -29.963 flat angles P-C4'-P energy: -15.867 tors. eta vs tors. theta energy: -37.705 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.868 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -611.433286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.433286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.613186 (E_RNA) where: Base-Base interactions energy: -444.342 where: short stacking energy: -166.774 Base-Backbone interact. energy: -0.001 local terms energy: -167.269578 where: bonds (distance) C4'-P energy: -26.476 bonds (distance) P-C4' energy: -30.152 flat angles C4'-P-C4' energy: -32.445 flat angles P-C4'-P energy: -26.605 tors. eta vs tors. theta energy: -51.592 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -581.334846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.334846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.487244 (E_RNA) where: Base-Base interactions energy: -439.992 where: short stacking energy: -167.711 Base-Backbone interact. energy: -0.232 local terms energy: -141.262507 where: bonds (distance) C4'-P energy: -23.122 bonds (distance) P-C4' energy: -28.097 flat angles C4'-P-C4' energy: -28.254 flat angles P-C4'-P energy: -17.452 tors. eta vs tors. theta energy: -44.338 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -578.991398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.991398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.299693 (E_RNA) where: Base-Base interactions energy: -429.081 where: short stacking energy: -162.658 Base-Backbone interact. energy: -0.943 local terms energy: -149.275159 where: bonds (distance) C4'-P energy: -26.184 bonds (distance) P-C4' energy: -27.798 flat angles C4'-P-C4' energy: -27.550 flat angles P-C4'-P energy: -22.199 tors. eta vs tors. theta energy: -45.544 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -548.713700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.713700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.925975 (E_RNA) where: Base-Base interactions energy: -410.606 where: short stacking energy: -150.938 Base-Backbone interact. energy: -0.968 local terms energy: -137.352540 where: bonds (distance) C4'-P energy: -25.517 bonds (distance) P-C4' energy: -21.813 flat angles C4'-P-C4' energy: -29.609 flat angles P-C4'-P energy: -19.722 tors. eta vs tors. theta energy: -40.691 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -543.116093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.116093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.334259 (E_RNA) where: Base-Base interactions energy: -392.449 where: short stacking energy: -143.345 Base-Backbone interact. energy: -0.184 local terms energy: -150.700911 where: bonds (distance) C4'-P energy: -31.295 bonds (distance) P-C4' energy: -25.044 flat angles C4'-P-C4' energy: -31.444 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -42.486 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -530.634268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.634268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.924334 (E_RNA) where: Base-Base interactions energy: -379.196 where: short stacking energy: -143.466 Base-Backbone interact. energy: -2.606 local terms energy: -152.121744 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -29.683 flat angles C4'-P-C4' energy: -33.932 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: -39.289 Dist. restrs. and SS energy: 3.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -509.463289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.463289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.624609 (E_RNA) where: Base-Base interactions energy: -373.228 where: short stacking energy: -134.857 Base-Backbone interact. energy: -0.400 local terms energy: -137.996232 where: bonds (distance) C4'-P energy: -29.434 bonds (distance) P-C4' energy: -25.640 flat angles C4'-P-C4' energy: -24.256 flat angles P-C4'-P energy: -20.521 tors. eta vs tors. theta energy: -38.146 Dist. restrs. and SS energy: 2.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -481.277223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.277223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.784201 (E_RNA) where: Base-Base interactions energy: -363.231 where: short stacking energy: -140.399 Base-Backbone interact. energy: 0.937 local terms energy: -123.489514 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -26.652 flat angles C4'-P-C4' energy: -24.891 flat angles P-C4'-P energy: -14.436 tors. eta vs tors. theta energy: -33.913 Dist. restrs. and SS energy: 4.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -462.883763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.883763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.533746 (E_RNA) where: Base-Base interactions energy: -339.846 where: short stacking energy: -131.779 Base-Backbone interact. energy: -0.694 local terms energy: -129.993750 where: bonds (distance) C4'-P energy: -25.277 bonds (distance) P-C4' energy: -22.788 flat angles C4'-P-C4' energy: -19.954 flat angles P-C4'-P energy: -20.236 tors. eta vs tors. theta energy: -41.739 Dist. restrs. and SS energy: 7.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -470.132677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.132677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.204395 (E_RNA) where: Base-Base interactions energy: -350.669 where: short stacking energy: -135.955 Base-Backbone interact. energy: 2.199 local terms energy: -124.616875 where: bonds (distance) C4'-P energy: -19.913 bonds (distance) P-C4' energy: -26.855 flat angles C4'-P-C4' energy: -27.241 flat angles P-C4'-P energy: -13.703 tors. eta vs tors. theta energy: -36.904 Dist. restrs. and SS energy: 2.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.882 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -614.334615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.334615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.634708 (E_RNA) where: Base-Base interactions energy: -445.432 where: short stacking energy: -173.904 Base-Backbone interact. energy: -0.001 local terms energy: -169.201850 where: bonds (distance) C4'-P energy: -28.259 bonds (distance) P-C4' energy: -27.940 flat angles C4'-P-C4' energy: -34.815 flat angles P-C4'-P energy: -25.287 tors. eta vs tors. theta energy: -52.901 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -590.476038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.476038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.929482 (E_RNA) where: Base-Base interactions energy: -431.161 where: short stacking energy: -167.502 Base-Backbone interact. energy: -0.339 local terms energy: -159.429107 where: bonds (distance) C4'-P energy: -29.212 bonds (distance) P-C4' energy: -30.223 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: -45.205 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -574.320776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.320776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.532914 (E_RNA) where: Base-Base interactions energy: -424.269 where: short stacking energy: -164.406 Base-Backbone interact. energy: -0.825 local terms energy: -149.877335 where: bonds (distance) C4'-P energy: -27.404 bonds (distance) P-C4' energy: -28.405 flat angles C4'-P-C4' energy: -32.046 flat angles P-C4'-P energy: -16.909 tors. eta vs tors. theta energy: -45.112 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -540.496615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.496615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.050485 (E_RNA) where: Base-Base interactions energy: -396.073 where: short stacking energy: -143.875 Base-Backbone interact. energy: 0.650 local terms energy: -145.627634 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -27.091 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -39.124 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -528.064884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.064884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.859188 (E_RNA) where: Base-Base interactions energy: -397.384 where: short stacking energy: -143.220 Base-Backbone interact. energy: -0.952 local terms energy: -130.522974 where: bonds (distance) C4'-P energy: -17.120 bonds (distance) P-C4' energy: -27.922 flat angles C4'-P-C4' energy: -28.682 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -36.509 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -536.586749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.586749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.871482 (E_RNA) where: Base-Base interactions energy: -401.636 where: short stacking energy: -147.102 Base-Backbone interact. energy: 5.510 local terms energy: -140.745528 where: bonds (distance) C4'-P energy: -27.073 bonds (distance) P-C4' energy: -19.885 flat angles C4'-P-C4' energy: -31.697 flat angles P-C4'-P energy: -19.080 tors. eta vs tors. theta energy: -43.011 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -506.003502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.003502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.937440 (E_RNA) where: Base-Base interactions energy: -375.600 where: short stacking energy: -147.271 Base-Backbone interact. energy: -0.136 local terms energy: -133.201661 where: bonds (distance) C4'-P energy: -28.581 bonds (distance) P-C4' energy: -18.051 flat angles C4'-P-C4' energy: -28.624 flat angles P-C4'-P energy: -18.724 tors. eta vs tors. theta energy: -39.221 Dist. restrs. and SS energy: 2.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -501.793890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.793890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.548530 (E_RNA) where: Base-Base interactions energy: -356.146 where: short stacking energy: -131.268 Base-Backbone interact. energy: -0.160 local terms energy: -148.242462 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -32.678 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -42.010 Dist. restrs. and SS energy: 2.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -476.495886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.495886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.062129 (E_RNA) where: Base-Base interactions energy: -366.305 where: short stacking energy: -135.946 Base-Backbone interact. energy: -0.566 local terms energy: -111.358947 where: bonds (distance) C4'-P energy: -16.220 bonds (distance) P-C4' energy: -20.303 flat angles C4'-P-C4' energy: -22.443 flat angles P-C4'-P energy: -18.624 tors. eta vs tors. theta energy: -33.768 Dist. restrs. and SS energy: 1.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -482.845240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.845240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.015087 (E_RNA) where: Base-Base interactions energy: -357.762 where: short stacking energy: -131.061 Base-Backbone interact. energy: -0.786 local terms energy: -129.466727 where: bonds (distance) C4'-P energy: -22.197 bonds (distance) P-C4' energy: -32.486 flat angles C4'-P-C4' energy: -21.696 flat angles P-C4'-P energy: -13.386 tors. eta vs tors. theta energy: -39.701 Dist. restrs. and SS energy: 5.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -616.549384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.549384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.658439 (E_RNA) where: Base-Base interactions energy: -452.759 where: short stacking energy: -176.008 Base-Backbone interact. energy: -0.239 local terms energy: -163.660214 where: bonds (distance) C4'-P energy: -30.912 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -33.294 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -49.970 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -581.155412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.155412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.215094 (E_RNA) where: Base-Base interactions energy: -429.519 where: short stacking energy: -162.102 Base-Backbone interact. energy: -0.476 local terms energy: -151.237477 where: bonds (distance) C4'-P energy: -27.353 bonds (distance) P-C4' energy: -27.029 flat angles C4'-P-C4' energy: -34.207 flat angles P-C4'-P energy: -18.067 tors. eta vs tors. theta energy: -44.581 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -579.075573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.075573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.288139 (E_RNA) where: Base-Base interactions energy: -425.338 where: short stacking energy: -163.062 Base-Backbone interact. energy: -0.430 local terms energy: -153.520185 where: bonds (distance) C4'-P energy: -28.293 bonds (distance) P-C4' energy: -29.490 flat angles C4'-P-C4' energy: -28.840 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: -46.712 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -542.130855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.130855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.529407 (E_RNA) where: Base-Base interactions energy: -401.132 where: short stacking energy: -148.255 Base-Backbone interact. energy: -0.182 local terms energy: -141.214913 where: bonds (distance) C4'-P energy: -21.497 bonds (distance) P-C4' energy: -26.174 flat angles C4'-P-C4' energy: -29.440 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -40.217 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -543.126245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.126245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.350644 (E_RNA) where: Base-Base interactions energy: -399.510 where: short stacking energy: -146.270 Base-Backbone interact. energy: 1.307 local terms energy: -145.147565 where: bonds (distance) C4'-P energy: -23.032 bonds (distance) P-C4' energy: -28.053 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -40.637 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -512.890161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.890161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.276634 (E_RNA) where: Base-Base interactions energy: -380.348 where: short stacking energy: -142.318 Base-Backbone interact. energy: -0.273 local terms energy: -133.655162 where: bonds (distance) C4'-P energy: -23.219 bonds (distance) P-C4' energy: -24.453 flat angles C4'-P-C4' energy: -29.541 flat angles P-C4'-P energy: -17.779 tors. eta vs tors. theta energy: -38.663 Dist. restrs. and SS energy: 1.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -517.621832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.621832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.113287 (E_RNA) where: Base-Base interactions energy: -383.895 where: short stacking energy: -139.534 Base-Backbone interact. energy: 0.713 local terms energy: -135.930946 where: bonds (distance) C4'-P energy: -18.095 bonds (distance) P-C4' energy: -29.819 flat angles C4'-P-C4' energy: -28.662 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -36.350 Dist. restrs. and SS energy: 1.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -489.122446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.122446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.769536 (E_RNA) where: Base-Base interactions energy: -364.595 where: short stacking energy: -132.176 Base-Backbone interact. energy: -0.298 local terms energy: -126.847202 where: bonds (distance) C4'-P energy: -17.981 bonds (distance) P-C4' energy: -23.096 flat angles C4'-P-C4' energy: -26.392 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -36.810 Dist. restrs. and SS energy: 1.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.970 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -483.715765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.715765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.570631 (E_RNA) where: Base-Base interactions energy: -361.905 where: short stacking energy: -140.617 Base-Backbone interact. energy: 0.678 local terms energy: -127.343430 where: bonds (distance) C4'-P energy: -16.300 bonds (distance) P-C4' energy: -22.369 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -16.646 tors. eta vs tors. theta energy: -41.089 Dist. restrs. and SS energy: 4.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -446.466285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.466285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.142621 (E_RNA) where: Base-Base interactions energy: -323.007 where: short stacking energy: -124.444 Base-Backbone interact. energy: -0.744 local terms energy: -136.391345 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -23.717 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -23.204 tors. eta vs tors. theta energy: -33.721 Dist. restrs. and SS energy: 13.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -590.839774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.839774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.292575 (E_RNA) where: Base-Base interactions energy: -428.381 where: short stacking energy: -165.913 Base-Backbone interact. energy: -0.613 local terms energy: -163.620079 where: bonds (distance) C4'-P energy: -28.840 bonds (distance) P-C4' energy: -29.366 flat angles C4'-P-C4' energy: -34.449 flat angles P-C4'-P energy: -25.204 tors. eta vs tors. theta energy: -45.762 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.322 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -604.588062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.588062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.964534 (E_RNA) where: Base-Base interactions energy: -445.876 where: short stacking energy: -172.571 Base-Backbone interact. energy: -0.002 local terms energy: -159.086757 where: bonds (distance) C4'-P energy: -22.312 bonds (distance) P-C4' energy: -26.688 flat angles C4'-P-C4' energy: -33.281 flat angles P-C4'-P energy: -27.451 tors. eta vs tors. theta energy: -49.356 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -552.940736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.940736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.191863 (E_RNA) where: Base-Base interactions energy: -406.609 where: short stacking energy: -150.240 Base-Backbone interact. energy: -2.843 local terms energy: -143.739813 where: bonds (distance) C4'-P energy: -25.685 bonds (distance) P-C4' energy: -28.465 flat angles C4'-P-C4' energy: -27.430 flat angles P-C4'-P energy: -21.511 tors. eta vs tors. theta energy: -40.648 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -566.733939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.733939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.056014 (E_RNA) where: Base-Base interactions energy: -420.016 where: short stacking energy: -155.260 Base-Backbone interact. energy: -0.175 local terms energy: -146.864046 where: bonds (distance) C4'-P energy: -17.539 bonds (distance) P-C4' energy: -28.621 flat angles C4'-P-C4' energy: -31.763 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: -47.244 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -537.307049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.307049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.531262 (E_RNA) where: Base-Base interactions energy: -391.995 where: short stacking energy: -143.197 Base-Backbone interact. energy: -0.596 local terms energy: -145.939714 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -25.771 flat angles C4'-P-C4' energy: -33.859 flat angles P-C4'-P energy: -18.577 tors. eta vs tors. theta energy: -41.899 Dist. restrs. and SS energy: 1.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -505.849294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.849294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.197048 (E_RNA) where: Base-Base interactions energy: -378.786 where: short stacking energy: -143.602 Base-Backbone interact. energy: 1.554 local terms energy: -130.965581 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -25.881 flat angles C4'-P-C4' energy: -23.863 flat angles P-C4'-P energy: -18.017 tors. eta vs tors. theta energy: -39.351 Dist. restrs. and SS energy: 2.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -510.575845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.575845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.172332 (E_RNA) where: Base-Base interactions energy: -377.154 where: short stacking energy: -138.017 Base-Backbone interact. energy: -1.128 local terms energy: -132.889949 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -30.839 flat angles C4'-P-C4' energy: -25.228 flat angles P-C4'-P energy: -16.143 tors. eta vs tors. theta energy: -38.905 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -487.265633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.265633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.051218 (E_RNA) where: Base-Base interactions energy: -369.185 where: short stacking energy: -139.245 Base-Backbone interact. energy: 3.576 local terms energy: -122.508078 where: bonds (distance) C4'-P energy: -18.707 bonds (distance) P-C4' energy: -27.971 flat angles C4'-P-C4' energy: -23.172 flat angles P-C4'-P energy: -17.809 tors. eta vs tors. theta energy: -34.849 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -507.262429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.262429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.100178 (E_RNA) where: Base-Base interactions energy: -380.140 where: short stacking energy: -151.052 Base-Backbone interact. energy: -0.550 local terms energy: -128.410583 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -27.826 flat angles C4'-P-C4' energy: -26.295 flat angles P-C4'-P energy: -15.988 tors. eta vs tors. theta energy: -37.624 Dist. restrs. and SS energy: 1.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -437.451489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.451489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.561477 (E_RNA) where: Base-Base interactions energy: -327.133 where: short stacking energy: -119.708 Base-Backbone interact. energy: -0.225 local terms energy: -117.204125 where: bonds (distance) C4'-P energy: -18.500 bonds (distance) P-C4' energy: -20.408 flat angles C4'-P-C4' energy: -27.325 flat angles P-C4'-P energy: -16.295 tors. eta vs tors. theta energy: -34.677 Dist. restrs. and SS energy: 7.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -590.083239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.083239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.200802 (E_RNA) where: Base-Base interactions energy: -431.962 where: short stacking energy: -163.408 Base-Backbone interact. energy: -0.415 local terms energy: -158.172983 where: bonds (distance) C4'-P energy: -26.784 bonds (distance) P-C4' energy: -23.859 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -29.626 tors. eta vs tors. theta energy: -46.048 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -604.596088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.596088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.667201 (E_RNA) where: Base-Base interactions energy: -439.703 where: short stacking energy: -174.325 Base-Backbone interact. energy: -0.004 local terms energy: -164.959325 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -28.974 flat angles C4'-P-C4' energy: -35.357 flat angles P-C4'-P energy: -24.598 tors. eta vs tors. theta energy: -51.406 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -564.483692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.483692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.819988 (E_RNA) where: Base-Base interactions energy: -412.960 where: short stacking energy: -153.006 Base-Backbone interact. energy: -2.126 local terms energy: -149.734191 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -24.393 flat angles C4'-P-C4' energy: -34.270 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -42.981 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -536.023379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.023379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.492597 (E_RNA) where: Base-Base interactions energy: -395.649 where: short stacking energy: -152.790 Base-Backbone interact. energy: -0.400 local terms energy: -140.443397 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -31.396 flat angles P-C4'-P energy: -21.826 tors. eta vs tors. theta energy: -40.964 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -568.767567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.767567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.871832 (E_RNA) where: Base-Base interactions energy: -415.465 where: short stacking energy: -160.504 Base-Backbone interact. energy: -0.175 local terms energy: -154.928633 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -33.036 flat angles C4'-P-C4' energy: -33.320 flat angles P-C4'-P energy: -15.696 tors. eta vs tors. theta energy: -47.354 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.697 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -537.183314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.183314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.507834 (E_RNA) where: Base-Base interactions energy: -390.628 where: short stacking energy: -145.282 Base-Backbone interact. energy: 0.555 local terms energy: -147.434791 where: bonds (distance) C4'-P energy: -25.905 bonds (distance) P-C4' energy: -29.929 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -20.685 tors. eta vs tors. theta energy: -39.585 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -484.941753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.941753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.783788 (E_RNA) where: Base-Base interactions energy: -362.410 where: short stacking energy: -142.865 Base-Backbone interact. energy: 0.280 local terms energy: -126.653837 where: bonds (distance) C4'-P energy: -19.463 bonds (distance) P-C4' energy: -21.740 flat angles C4'-P-C4' energy: -28.832 flat angles P-C4'-P energy: -21.377 tors. eta vs tors. theta energy: -35.241 Dist. restrs. and SS energy: 3.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -488.146843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.146843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.749485 (E_RNA) where: Base-Base interactions energy: -355.800 where: short stacking energy: -137.551 Base-Backbone interact. energy: -0.228 local terms energy: -135.721655 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -29.674 flat angles C4'-P-C4' energy: -27.940 flat angles P-C4'-P energy: -17.677 tors. eta vs tors. theta energy: -38.449 Dist. restrs. and SS energy: 3.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -491.226570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.226570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.784086 (E_RNA) where: Base-Base interactions energy: -376.121 where: short stacking energy: -142.003 Base-Backbone interact. energy: 3.201 local terms energy: -121.863593 where: bonds (distance) C4'-P energy: -10.543 bonds (distance) P-C4' energy: -27.762 flat angles C4'-P-C4' energy: -26.805 flat angles P-C4'-P energy: -18.207 tors. eta vs tors. theta energy: -38.546 Dist. restrs. and SS energy: 3.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -432.599889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.599889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.053929 (E_RNA) where: Base-Base interactions energy: -348.128 where: short stacking energy: -131.225 Base-Backbone interact. energy: 4.056 local terms energy: -93.981686 where: bonds (distance) C4'-P energy: -11.695 bonds (distance) P-C4' energy: -14.949 flat angles C4'-P-C4' energy: -18.550 flat angles P-C4'-P energy: -9.989 tors. eta vs tors. theta energy: -38.799 Dist. restrs. and SS energy: 5.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -592.501589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.501589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.253626 (E_RNA) where: Base-Base interactions energy: -426.742 where: short stacking energy: -162.043 Base-Backbone interact. energy: -0.852 local terms energy: -165.957041 where: bonds (distance) C4'-P energy: -28.285 bonds (distance) P-C4' energy: -31.182 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -25.991 tors. eta vs tors. theta energy: -48.536 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -608.344281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.344281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.483299 (E_RNA) where: Base-Base interactions energy: -443.835 where: short stacking energy: -170.003 Base-Backbone interact. energy: -0.001 local terms energy: -164.647519 where: bonds (distance) C4'-P energy: -20.532 bonds (distance) P-C4' energy: -31.240 flat angles C4'-P-C4' energy: -36.343 flat angles P-C4'-P energy: -25.415 tors. eta vs tors. theta energy: -51.118 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -557.348418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.348418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.484499 (E_RNA) where: Base-Base interactions energy: -417.423 where: short stacking energy: -153.458 Base-Backbone interact. energy: 4.194 local terms energy: -144.255454 where: bonds (distance) C4'-P energy: -21.109 bonds (distance) P-C4' energy: -33.851 flat angles C4'-P-C4' energy: -26.066 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -40.848 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -553.948285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.948285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.700475 (E_RNA) where: Base-Base interactions energy: -406.542 where: short stacking energy: -150.041 Base-Backbone interact. energy: -0.332 local terms energy: -147.826401 where: bonds (distance) C4'-P energy: -27.826 bonds (distance) P-C4' energy: -21.013 flat angles C4'-P-C4' energy: -32.983 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: -44.499 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -575.961906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.961906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.219725 (E_RNA) where: Base-Base interactions energy: -429.826 where: short stacking energy: -162.643 Base-Backbone interact. energy: -0.015 local terms energy: -146.381106 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -34.757 flat angles C4'-P-C4' energy: -19.823 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -44.290 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -538.851597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.851597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.325641 (E_RNA) where: Base-Base interactions energy: -400.465 where: short stacking energy: -147.643 Base-Backbone interact. energy: -2.568 local terms energy: -136.292748 where: bonds (distance) C4'-P energy: -21.572 bonds (distance) P-C4' energy: -18.760 flat angles C4'-P-C4' energy: -32.739 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -39.730 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -488.897078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.897078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.045686 (E_RNA) where: Base-Base interactions energy: -358.364 where: short stacking energy: -132.266 Base-Backbone interact. energy: -0.225 local terms energy: -133.784666 where: bonds (distance) C4'-P energy: -27.631 bonds (distance) P-C4' energy: -24.595 flat angles C4'-P-C4' energy: -25.144 flat angles P-C4'-P energy: -19.387 tors. eta vs tors. theta energy: -37.028 Dist. restrs. and SS energy: 3.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -494.079698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.079698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.126365 (E_RNA) where: Base-Base interactions energy: -369.454 where: short stacking energy: -129.178 Base-Backbone interact. energy: 1.456 local terms energy: -127.128016 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -24.772 flat angles C4'-P-C4' energy: -25.189 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -33.819 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -485.182730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.182730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.601959 (E_RNA) where: Base-Base interactions energy: -356.932 where: short stacking energy: -129.705 Base-Backbone interact. energy: 1.043 local terms energy: -136.712898 where: bonds (distance) C4'-P energy: -24.530 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -28.645 flat angles P-C4'-P energy: -17.269 tors. eta vs tors. theta energy: -37.554 Dist. restrs. and SS energy: 7.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -425.740081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.740081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.306518 (E_RNA) where: Base-Base interactions energy: -326.848 where: short stacking energy: -121.931 Base-Backbone interact. energy: -0.386 local terms energy: -106.071821 where: bonds (distance) C4'-P energy: -18.019 bonds (distance) P-C4' energy: -14.870 flat angles C4'-P-C4' energy: -24.183 flat angles P-C4'-P energy: -11.110 tors. eta vs tors. theta energy: -37.888 Dist. restrs. and SS energy: 7.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -591.933467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.933467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.073601 (E_RNA) where: Base-Base interactions energy: -426.060 where: short stacking energy: -159.979 Base-Backbone interact. energy: -0.538 local terms energy: -166.250728 where: bonds (distance) C4'-P energy: -31.273 bonds (distance) P-C4' energy: -30.022 flat angles C4'-P-C4' energy: -31.348 flat angles P-C4'-P energy: -26.423 tors. eta vs tors. theta energy: -47.185 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.775 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -604.596900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.596900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.842558 (E_RNA) where: Base-Base interactions energy: -436.442 where: short stacking energy: -170.818 Base-Backbone interact. energy: -0.002 local terms energy: -168.399033 where: bonds (distance) C4'-P energy: -30.682 bonds (distance) P-C4' energy: -29.348 flat angles C4'-P-C4' energy: -34.186 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -50.170 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -550.241516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.241516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.083235 (E_RNA) where: Base-Base interactions energy: -402.982 where: short stacking energy: -149.554 Base-Backbone interact. energy: 1.413 local terms energy: -149.515021 where: bonds (distance) C4'-P energy: -23.627 bonds (distance) P-C4' energy: -32.102 flat angles C4'-P-C4' energy: -28.087 flat angles P-C4'-P energy: -25.515 tors. eta vs tors. theta energy: -40.184 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -571.256790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.256790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.769432 (E_RNA) where: Base-Base interactions energy: -418.330 where: short stacking energy: -161.771 Base-Backbone interact. energy: -0.454 local terms energy: -152.985040 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -28.718 flat angles C4'-P-C4' energy: -32.951 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -45.244 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -535.907354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.907354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.183773 (E_RNA) where: Base-Base interactions energy: -394.584 where: short stacking energy: -145.552 Base-Backbone interact. energy: 2.267 local terms energy: -143.867006 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -26.364 flat angles C4'-P-C4' energy: -33.396 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -39.298 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -544.115661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.115661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.456006 (E_RNA) where: Base-Base interactions energy: -410.393 where: short stacking energy: -153.031 Base-Backbone interact. energy: -0.498 local terms energy: -133.564440 where: bonds (distance) C4'-P energy: -16.574 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -29.302 flat angles P-C4'-P energy: -21.314 tors. eta vs tors. theta energy: -42.224 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -508.307733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.307733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.292727 (E_RNA) where: Base-Base interactions energy: -379.827 where: short stacking energy: -142.190 Base-Backbone interact. energy: 0.345 local terms energy: -130.502303 where: bonds (distance) C4'-P energy: -23.404 bonds (distance) P-C4' energy: -19.493 flat angles C4'-P-C4' energy: -28.008 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -37.909 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.692 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -508.070185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.070185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.024056 (E_RNA) where: Base-Base interactions energy: -377.288 where: short stacking energy: -144.090 Base-Backbone interact. energy: -0.155 local terms energy: -133.581235 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -25.293 flat angles C4'-P-C4' energy: -22.160 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -39.569 Dist. restrs. and SS energy: 2.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -496.952844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.952844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.565946 (E_RNA) where: Base-Base interactions energy: -379.961 where: short stacking energy: -139.401 Base-Backbone interact. energy: -0.823 local terms energy: -117.782335 where: bonds (distance) C4'-P energy: -16.306 bonds (distance) P-C4' energy: -19.248 flat angles C4'-P-C4' energy: -29.561 flat angles P-C4'-P energy: -14.602 tors. eta vs tors. theta energy: -38.066 Dist. restrs. and SS energy: 1.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -416.424775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.424775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.936179 (E_RNA) where: Base-Base interactions energy: -315.522 where: short stacking energy: -120.865 Base-Backbone interact. energy: -0.198 local terms energy: -109.146628 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -16.891 flat angles C4'-P-C4' energy: -23.371 flat angles P-C4'-P energy: -10.727 tors. eta vs tors. theta energy: -33.641 Dist. restrs. and SS energy: 7.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.931 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -602.081042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.081042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.234451 (E_RNA) where: Base-Base interactions energy: -439.973 where: short stacking energy: -169.833 Base-Backbone interact. energy: -0.001 local terms energy: -162.260942 where: bonds (distance) C4'-P energy: -30.936 bonds (distance) P-C4' energy: -24.394 flat angles C4'-P-C4' energy: -31.257 flat angles P-C4'-P energy: -24.938 tors. eta vs tors. theta energy: -50.737 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -581.969627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.969627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.060200 (E_RNA) where: Base-Base interactions energy: -429.467 where: short stacking energy: -159.847 Base-Backbone interact. energy: -0.393 local terms energy: -152.200109 where: bonds (distance) C4'-P energy: -23.690 bonds (distance) P-C4' energy: -26.566 flat angles C4'-P-C4' energy: -32.250 flat angles P-C4'-P energy: -25.298 tors. eta vs tors. theta energy: -44.397 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -577.115383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.115383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.395603 (E_RNA) where: Base-Base interactions energy: -428.458 where: short stacking energy: -165.341 Base-Backbone interact. energy: -0.026 local terms energy: -148.911196 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -30.572 flat angles C4'-P-C4' energy: -28.387 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -47.378 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -539.922631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.922631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.508385 (E_RNA) where: Base-Base interactions energy: -404.572 where: short stacking energy: -146.471 Base-Backbone interact. energy: -0.224 local terms energy: -136.712494 where: bonds (distance) C4'-P energy: -27.957 bonds (distance) P-C4' energy: -22.216 flat angles C4'-P-C4' energy: -27.192 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -38.399 Dist. restrs. and SS energy: 1.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -529.633180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.633180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.146384 (E_RNA) where: Base-Base interactions energy: -385.249 where: short stacking energy: -145.616 Base-Backbone interact. energy: -0.829 local terms energy: -146.068500 where: bonds (distance) C4'-P energy: -27.804 bonds (distance) P-C4' energy: -23.414 flat angles C4'-P-C4' energy: -31.806 flat angles P-C4'-P energy: -24.816 tors. eta vs tors. theta energy: -38.228 Dist. restrs. and SS energy: 2.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -541.465122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.465122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.024469 (E_RNA) where: Base-Base interactions energy: -394.728 where: short stacking energy: -143.141 Base-Backbone interact. energy: 2.907 local terms energy: -150.203800 where: bonds (distance) C4'-P energy: -30.760 bonds (distance) P-C4' energy: -24.127 flat angles C4'-P-C4' energy: -29.050 flat angles P-C4'-P energy: -24.050 tors. eta vs tors. theta energy: -42.217 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -502.214657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.214657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.617286 (E_RNA) where: Base-Base interactions energy: -372.011 where: short stacking energy: -137.773 Base-Backbone interact. energy: -0.863 local terms energy: -131.054329 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -25.933 flat angles C4'-P-C4' energy: -26.470 flat angles P-C4'-P energy: -15.321 tors. eta vs tors. theta energy: -41.207 Dist. restrs. and SS energy: 1.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -502.294493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.294493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.915174 (E_RNA) where: Base-Base interactions energy: -377.763 where: short stacking energy: -138.973 Base-Backbone interact. energy: -0.040 local terms energy: -125.112503 where: bonds (distance) C4'-P energy: -16.116 bonds (distance) P-C4' energy: -25.370 flat angles C4'-P-C4' energy: -27.299 flat angles P-C4'-P energy: -16.933 tors. eta vs tors. theta energy: -39.394 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -513.444073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.444073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.891400 (E_RNA) where: Base-Base interactions energy: -381.984 where: short stacking energy: -141.688 Base-Backbone interact. energy: -0.397 local terms energy: -131.510847 where: bonds (distance) C4'-P energy: -17.719 bonds (distance) P-C4' energy: -28.614 flat angles C4'-P-C4' energy: -25.726 flat angles P-C4'-P energy: -20.880 tors. eta vs tors. theta energy: -38.572 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -435.326851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.326851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.825035 (E_RNA) where: Base-Base interactions energy: -331.837 where: short stacking energy: -136.770 Base-Backbone interact. energy: -0.559 local terms energy: -116.689115 where: bonds (distance) C4'-P energy: -16.656 bonds (distance) P-C4' energy: -20.162 flat angles C4'-P-C4' energy: -26.808 flat angles P-C4'-P energy: -18.210 tors. eta vs tors. theta energy: -34.854 Dist. restrs. and SS energy: 13.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -605.962355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.962355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.020052 (E_RNA) where: Base-Base interactions energy: -443.884 where: short stacking energy: -171.243 Base-Backbone interact. energy: -0.280 local terms energy: -161.855625 where: bonds (distance) C4'-P energy: -28.188 bonds (distance) P-C4' energy: -29.795 flat angles C4'-P-C4' energy: -31.291 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -48.130 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -589.061828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.061828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.170048 (E_RNA) where: Base-Base interactions energy: -429.189 where: short stacking energy: -161.767 Base-Backbone interact. energy: -0.002 local terms energy: -159.979759 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -31.374 flat angles C4'-P-C4' energy: -32.877 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -46.808 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -584.501762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.501762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.878754 (E_RNA) where: Base-Base interactions energy: -426.701 where: short stacking energy: -158.155 Base-Backbone interact. energy: 0.723 local terms energy: -158.900915 where: bonds (distance) C4'-P energy: -24.323 bonds (distance) P-C4' energy: -28.735 flat angles C4'-P-C4' energy: -33.172 flat angles P-C4'-P energy: -26.474 tors. eta vs tors. theta energy: -46.197 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -548.056327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.056327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.429228 (E_RNA) where: Base-Base interactions energy: -404.776 where: short stacking energy: -152.537 Base-Backbone interact. energy: 1.840 local terms energy: -145.492745 where: bonds (distance) C4'-P energy: -20.567 bonds (distance) P-C4' energy: -30.736 flat angles C4'-P-C4' energy: -32.094 flat angles P-C4'-P energy: -20.919 tors. eta vs tors. theta energy: -41.176 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -536.905624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.905624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.358289 (E_RNA) where: Base-Base interactions energy: -389.447 where: short stacking energy: -145.209 Base-Backbone interact. energy: 0.595 local terms energy: -148.506931 where: bonds (distance) C4'-P energy: -28.649 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -31.918 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -41.202 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -544.241197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.241197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.543814 (E_RNA) where: Base-Base interactions energy: -401.819 where: short stacking energy: -151.443 Base-Backbone interact. energy: 1.103 local terms energy: -143.827645 where: bonds (distance) C4'-P energy: -30.619 bonds (distance) P-C4' energy: -20.648 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -20.631 tors. eta vs tors. theta energy: -40.274 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -529.433442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.433442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.943932 (E_RNA) where: Base-Base interactions energy: -396.819 where: short stacking energy: -146.789 Base-Backbone interact. energy: -0.613 local terms energy: -132.993920 where: bonds (distance) C4'-P energy: -20.199 bonds (distance) P-C4' energy: -18.990 flat angles C4'-P-C4' energy: -30.413 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -41.240 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.482 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -516.285227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.285227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.692502 (E_RNA) where: Base-Base interactions energy: -398.211 where: short stacking energy: -145.783 Base-Backbone interact. energy: 1.595 local terms energy: -120.076710 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -18.803 flat angles C4'-P-C4' energy: -25.607 flat angles P-C4'-P energy: -10.720 tors. eta vs tors. theta energy: -39.344 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -491.932456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.932456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.780945 (E_RNA) where: Base-Base interactions energy: -367.274 where: short stacking energy: -134.288 Base-Backbone interact. energy: -0.325 local terms energy: -125.181633 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -21.093 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -15.668 tors. eta vs tors. theta energy: -35.575 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -434.607012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.607012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.187700 (E_RNA) where: Base-Base interactions energy: -316.897 where: short stacking energy: -126.200 Base-Backbone interact. energy: -0.607 local terms energy: -125.683254 where: bonds (distance) C4'-P energy: -27.382 bonds (distance) P-C4' energy: -21.043 flat angles C4'-P-C4' energy: -23.363 flat angles P-C4'-P energy: -17.119 tors. eta vs tors. theta energy: -36.777 Dist. restrs. and SS energy: 8.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -592.793941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.793941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.076846 (E_RNA) where: Base-Base interactions energy: -429.841 where: short stacking energy: -161.911 Base-Backbone interact. energy: -0.616 local terms energy: -162.619630 where: bonds (distance) C4'-P energy: -23.963 bonds (distance) P-C4' energy: -34.735 flat angles C4'-P-C4' energy: -32.937 flat angles P-C4'-P energy: -23.722 tors. eta vs tors. theta energy: -47.263 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -599.282396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.282396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.422472 (E_RNA) where: Base-Base interactions energy: -432.227 where: short stacking energy: -165.669 Base-Backbone interact. energy: -0.001 local terms energy: -167.194472 where: bonds (distance) C4'-P energy: -31.895 bonds (distance) P-C4' energy: -31.274 flat angles C4'-P-C4' energy: -31.435 flat angles P-C4'-P energy: -24.864 tors. eta vs tors. theta energy: -47.726 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -563.864174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.864174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.157317 (E_RNA) where: Base-Base interactions energy: -400.925 where: short stacking energy: -147.258 Base-Backbone interact. energy: -0.965 local terms energy: -162.267286 where: bonds (distance) C4'-P energy: -30.607 bonds (distance) P-C4' energy: -30.327 flat angles C4'-P-C4' energy: -34.721 flat angles P-C4'-P energy: -24.550 tors. eta vs tors. theta energy: -42.063 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -572.383364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.383364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.530003 (E_RNA) where: Base-Base interactions energy: -424.625 where: short stacking energy: -162.049 Base-Backbone interact. energy: -0.382 local terms energy: -148.148830 where: bonds (distance) C4'-P energy: -22.681 bonds (distance) P-C4' energy: -28.326 flat angles C4'-P-C4' energy: -32.993 flat angles P-C4'-P energy: -19.722 tors. eta vs tors. theta energy: -44.426 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.626 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -537.437887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.437887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.042982 (E_RNA) where: Base-Base interactions energy: -396.796 where: short stacking energy: -149.061 Base-Backbone interact. energy: -0.209 local terms energy: -141.037616 where: bonds (distance) C4'-P energy: -24.944 bonds (distance) P-C4' energy: -27.716 flat angles C4'-P-C4' energy: -25.645 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -40.309 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -546.848458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.848458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.219452 (E_RNA) where: Base-Base interactions energy: -405.361 where: short stacking energy: -143.820 Base-Backbone interact. energy: -1.214 local terms energy: -140.644616 where: bonds (distance) C4'-P energy: -26.296 bonds (distance) P-C4' energy: -22.013 flat angles C4'-P-C4' energy: -30.130 flat angles P-C4'-P energy: -21.588 tors. eta vs tors. theta energy: -40.618 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -522.857467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.857467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.559877 (E_RNA) where: Base-Base interactions energy: -386.662 where: short stacking energy: -141.523 Base-Backbone interact. energy: -0.751 local terms energy: -137.000105 where: bonds (distance) C4'-P energy: -14.108 bonds (distance) P-C4' energy: -29.647 flat angles C4'-P-C4' energy: -32.963 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -38.834 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.853 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -519.421118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.421118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.300182 (E_RNA) where: Base-Base interactions energy: -384.114 where: short stacking energy: -146.239 Base-Backbone interact. energy: -0.214 local terms energy: -136.972438 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -31.943 flat angles C4'-P-C4' energy: -24.312 flat angles P-C4'-P energy: -17.209 tors. eta vs tors. theta energy: -39.916 Dist. restrs. and SS energy: 1.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -504.207807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.207807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.738476 (E_RNA) where: Base-Base interactions energy: -369.337 where: short stacking energy: -139.074 Base-Backbone interact. energy: -0.017 local terms energy: -138.384581 where: bonds (distance) C4'-P energy: -20.341 bonds (distance) P-C4' energy: -29.201 flat angles C4'-P-C4' energy: -29.859 flat angles P-C4'-P energy: -20.397 tors. eta vs tors. theta energy: -38.587 Dist. restrs. and SS energy: 3.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -432.135716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.135716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.326762 (E_RNA) where: Base-Base interactions energy: -320.095 where: short stacking energy: -122.840 Base-Backbone interact. energy: -0.189 local terms energy: -121.048974 where: bonds (distance) C4'-P energy: -30.520 bonds (distance) P-C4' energy: -23.056 flat angles C4'-P-C4' energy: -15.833 flat angles P-C4'-P energy: -14.445 tors. eta vs tors. theta energy: -37.195 Dist. restrs. and SS energy: 9.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -588.163903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.163903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.396386 (E_RNA) where: Base-Base interactions energy: -429.920 where: short stacking energy: -167.827 Base-Backbone interact. energy: -0.329 local terms energy: -158.147642 where: bonds (distance) C4'-P energy: -28.871 bonds (distance) P-C4' energy: -28.102 flat angles C4'-P-C4' energy: -32.435 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -46.170 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -608.221468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.221468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.361508 (E_RNA) where: Base-Base interactions energy: -441.987 where: short stacking energy: -169.658 Base-Backbone interact. energy: -0.002 local terms energy: -166.372731 where: bonds (distance) C4'-P energy: -26.742 bonds (distance) P-C4' energy: -30.624 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -25.764 tors. eta vs tors. theta energy: -51.920 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -555.117217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.117217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.503238 (E_RNA) where: Base-Base interactions energy: -402.614 where: short stacking energy: -150.754 Base-Backbone interact. energy: -0.660 local terms energy: -153.229347 where: bonds (distance) C4'-P energy: -24.432 bonds (distance) P-C4' energy: -34.443 flat angles C4'-P-C4' energy: -29.063 flat angles P-C4'-P energy: -24.059 tors. eta vs tors. theta energy: -41.232 Dist. restrs. and SS energy: 1.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -543.144620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.144620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.642458 (E_RNA) where: Base-Base interactions energy: -401.829 where: short stacking energy: -152.511 Base-Backbone interact. energy: 1.904 local terms energy: -143.717528 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -31.581 flat angles C4'-P-C4' energy: -25.760 flat angles P-C4'-P energy: -18.617 tors. eta vs tors. theta energy: -41.852 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -562.120216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.120216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.248719 (E_RNA) where: Base-Base interactions energy: -412.261 where: short stacking energy: -158.277 Base-Backbone interact. energy: -1.289 local terms energy: -149.252753 where: bonds (distance) C4'-P energy: -21.447 bonds (distance) P-C4' energy: -28.973 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -43.034 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.555 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -529.317549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.317549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.769688 (E_RNA) where: Base-Base interactions energy: -398.589 where: short stacking energy: -146.950 Base-Backbone interact. energy: -0.488 local terms energy: -131.914409 where: bonds (distance) C4'-P energy: -19.445 bonds (distance) P-C4' energy: -24.885 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -17.031 tors. eta vs tors. theta energy: -38.741 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.221 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -514.732444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.732444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.207774 (E_RNA) where: Base-Base interactions energy: -377.751 where: short stacking energy: -137.767 Base-Backbone interact. energy: -0.382 local terms energy: -137.074761 where: bonds (distance) C4'-P energy: -22.816 bonds (distance) P-C4' energy: -25.074 flat angles C4'-P-C4' energy: -26.526 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -40.857 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -512.874756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.874756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.156472 (E_RNA) where: Base-Base interactions energy: -379.641 where: short stacking energy: -145.281 Base-Backbone interact. energy: 4.035 local terms energy: -138.550608 where: bonds (distance) C4'-P energy: -26.579 bonds (distance) P-C4' energy: -26.584 flat angles C4'-P-C4' energy: -25.784 flat angles P-C4'-P energy: -18.589 tors. eta vs tors. theta energy: -41.016 Dist. restrs. and SS energy: 1.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -485.942680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.942680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.531017 (E_RNA) where: Base-Base interactions energy: -364.600 where: short stacking energy: -147.849 Base-Backbone interact. energy: 2.619 local terms energy: -127.550471 where: bonds (distance) C4'-P energy: -15.849 bonds (distance) P-C4' energy: -25.555 flat angles C4'-P-C4' energy: -26.486 flat angles P-C4'-P energy: -19.576 tors. eta vs tors. theta energy: -40.085 Dist. restrs. and SS energy: 3.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -419.405625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.405625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.894169 (E_RNA) where: Base-Base interactions energy: -311.842 where: short stacking energy: -124.140 Base-Backbone interact. energy: -0.801 local terms energy: -112.265706 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -14.725 flat angles C4'-P-C4' energy: -26.351 flat angles P-C4'-P energy: -12.275 tors. eta vs tors. theta energy: -34.862 Dist. restrs. and SS energy: 5.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -611.389368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.389368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.648258 (E_RNA) where: Base-Base interactions energy: -442.443 where: short stacking energy: -171.327 Base-Backbone interact. energy: -0.000 local terms energy: -169.204509 where: bonds (distance) C4'-P energy: -30.487 bonds (distance) P-C4' energy: -24.503 flat angles C4'-P-C4' energy: -35.272 flat angles P-C4'-P energy: -27.015 tors. eta vs tors. theta energy: -51.927 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -587.375879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.375879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.680295 (E_RNA) where: Base-Base interactions energy: -431.724 where: short stacking energy: -166.977 Base-Backbone interact. energy: -0.007 local terms energy: -155.949403 where: bonds (distance) C4'-P energy: -27.869 bonds (distance) P-C4' energy: -28.514 flat angles C4'-P-C4' energy: -25.295 flat angles P-C4'-P energy: -24.799 tors. eta vs tors. theta energy: -49.472 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -561.469678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.469678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.832326 (E_RNA) where: Base-Base interactions energy: -412.805 where: short stacking energy: -157.669 Base-Backbone interact. energy: -0.160 local terms energy: -148.867301 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -28.171 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -42.970 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -557.079187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.079187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.231415 (E_RNA) where: Base-Base interactions energy: -417.660 where: short stacking energy: -151.078 Base-Backbone interact. energy: 0.199 local terms energy: -139.770465 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -24.019 flat angles C4'-P-C4' energy: -30.466 flat angles P-C4'-P energy: -18.783 tors. eta vs tors. theta energy: -40.450 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -566.070155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.070155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.239178 (E_RNA) where: Base-Base interactions energy: -420.953 where: short stacking energy: -161.326 Base-Backbone interact. energy: -0.816 local terms energy: -145.073991 where: bonds (distance) C4'-P energy: -25.637 bonds (distance) P-C4' energy: -26.872 flat angles C4'-P-C4' energy: -28.255 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -42.310 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.604 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -527.366088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.366088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.726563 (E_RNA) where: Base-Base interactions energy: -389.629 where: short stacking energy: -139.375 Base-Backbone interact. energy: -0.416 local terms energy: -137.681214 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -20.080 flat angles C4'-P-C4' energy: -34.151 flat angles P-C4'-P energy: -20.484 tors. eta vs tors. theta energy: -38.567 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -531.629209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.629209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.385001 (E_RNA) where: Base-Base interactions energy: -392.516 where: short stacking energy: -142.552 Base-Backbone interact. energy: -0.031 local terms energy: -139.838455 where: bonds (distance) C4'-P energy: -21.061 bonds (distance) P-C4' energy: -26.486 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -20.255 tors. eta vs tors. theta energy: -40.523 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -514.649042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.649042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.234143 (E_RNA) where: Base-Base interactions energy: -390.500 where: short stacking energy: -144.016 Base-Backbone interact. energy: 1.485 local terms energy: -126.219123 where: bonds (distance) C4'-P energy: -18.869 bonds (distance) P-C4' energy: -23.796 flat angles C4'-P-C4' energy: -27.858 flat angles P-C4'-P energy: -17.443 tors. eta vs tors. theta energy: -38.253 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -474.602537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.602537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.209785 (E_RNA) where: Base-Base interactions energy: -359.446 where: short stacking energy: -135.493 Base-Backbone interact. energy: -0.355 local terms energy: -119.174048 where: bonds (distance) C4'-P energy: -19.784 bonds (distance) P-C4' energy: -20.257 flat angles C4'-P-C4' energy: -23.692 flat angles P-C4'-P energy: -17.619 tors. eta vs tors. theta energy: -37.822 Dist. restrs. and SS energy: 3.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.765 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -414.923977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.923977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.988552 (E_RNA) where: Base-Base interactions energy: -311.849 where: short stacking energy: -126.373 Base-Backbone interact. energy: -2.424 local terms energy: -112.715982 where: bonds (distance) C4'-P energy: -17.182 bonds (distance) P-C4' energy: -14.669 flat angles C4'-P-C4' energy: -22.600 flat angles P-C4'-P energy: -22.056 tors. eta vs tors. theta energy: -36.208 Dist. restrs. and SS energy: 12.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -609.590712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.590712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.889469 (E_RNA) where: Base-Base interactions energy: -445.181 where: short stacking energy: -170.488 Base-Backbone interact. energy: -0.001 local terms energy: -164.707885 where: bonds (distance) C4'-P energy: -31.310 bonds (distance) P-C4' energy: -24.351 flat angles C4'-P-C4' energy: -35.694 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -51.680 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -557.802366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.802366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.007948 (E_RNA) where: Base-Base interactions energy: -422.659 where: short stacking energy: -161.138 Base-Backbone interact. energy: 3.088 local terms energy: -138.437114 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -28.408 flat angles C4'-P-C4' energy: -25.436 flat angles P-C4'-P energy: -20.929 tors. eta vs tors. theta energy: -39.545 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -585.993339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.993339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.051393 (E_RNA) where: Base-Base interactions energy: -435.342 where: short stacking energy: -167.432 Base-Backbone interact. energy: -0.001 local terms energy: -150.708306 where: bonds (distance) C4'-P energy: -20.673 bonds (distance) P-C4' energy: -32.254 flat angles C4'-P-C4' energy: -28.205 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -47.417 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -565.888555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.888555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.124313 (E_RNA) where: Base-Base interactions energy: -412.777 where: short stacking energy: -159.281 Base-Backbone interact. energy: -0.182 local terms energy: -153.165630 where: bonds (distance) C4'-P energy: -29.798 bonds (distance) P-C4' energy: -29.318 flat angles C4'-P-C4' energy: -26.037 flat angles P-C4'-P energy: -25.296 tors. eta vs tors. theta energy: -42.717 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -525.893127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.893127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.403064 (E_RNA) where: Base-Base interactions energy: -393.206 where: short stacking energy: -142.536 Base-Backbone interact. energy: -1.548 local terms energy: -131.649019 where: bonds (distance) C4'-P energy: -16.485 bonds (distance) P-C4' energy: -19.401 flat angles C4'-P-C4' energy: -32.309 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -39.372 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -539.342404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.342404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.645735 (E_RNA) where: Base-Base interactions energy: -392.628 where: short stacking energy: -140.498 Base-Backbone interact. energy: -0.634 local terms energy: -146.383703 where: bonds (distance) C4'-P energy: -22.046 bonds (distance) P-C4' energy: -23.445 flat angles C4'-P-C4' energy: -33.766 flat angles P-C4'-P energy: -26.429 tors. eta vs tors. theta energy: -40.698 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -519.521871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.521871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.348723 (E_RNA) where: Base-Base interactions energy: -392.267 where: short stacking energy: -147.987 Base-Backbone interact. energy: -0.895 local terms energy: -127.185992 where: bonds (distance) C4'-P energy: -15.922 bonds (distance) P-C4' energy: -28.048 flat angles C4'-P-C4' energy: -25.969 flat angles P-C4'-P energy: -19.492 tors. eta vs tors. theta energy: -37.756 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -497.166553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.166553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.401737 (E_RNA) where: Base-Base interactions energy: -374.793 where: short stacking energy: -136.044 Base-Backbone interact. energy: -0.014 local terms energy: -124.594127 where: bonds (distance) C4'-P energy: -11.275 bonds (distance) P-C4' energy: -24.792 flat angles C4'-P-C4' energy: -26.355 flat angles P-C4'-P energy: -25.305 tors. eta vs tors. theta energy: -36.868 Dist. restrs. and SS energy: 2.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -492.892703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.892703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.998550 (E_RNA) where: Base-Base interactions energy: -361.555 where: short stacking energy: -132.875 Base-Backbone interact. energy: -0.069 local terms energy: -133.962277 where: bonds (distance) C4'-P energy: -20.250 bonds (distance) P-C4' energy: -27.007 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -17.143 tors. eta vs tors. theta energy: -38.953 Dist. restrs. and SS energy: 2.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.588 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -425.979927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.979927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.928932 (E_RNA) where: Base-Base interactions energy: -312.085 where: short stacking energy: -115.833 Base-Backbone interact. energy: -1.064 local terms energy: -118.779656 where: bonds (distance) C4'-P energy: -20.296 bonds (distance) P-C4' energy: -31.055 flat angles C4'-P-C4' energy: -22.165 flat angles P-C4'-P energy: -13.330 tors. eta vs tors. theta energy: -31.933 Dist. restrs. and SS energy: 5.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -609.981791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.981791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.119457 (E_RNA) where: Base-Base interactions energy: -444.312 where: short stacking energy: -171.655 Base-Backbone interact. energy: -0.000 local terms energy: -165.807282 where: bonds (distance) C4'-P energy: -27.693 bonds (distance) P-C4' energy: -24.231 flat angles C4'-P-C4' energy: -35.488 flat angles P-C4'-P energy: -26.784 tors. eta vs tors. theta energy: -51.611 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -560.292583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.292583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.564571 (E_RNA) where: Base-Base interactions energy: -411.014 where: short stacking energy: -151.028 Base-Backbone interact. energy: -0.140 local terms energy: -149.409979 where: bonds (distance) C4'-P energy: -26.836 bonds (distance) P-C4' energy: -27.450 flat angles C4'-P-C4' energy: -31.818 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -39.200 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -594.527037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.527037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.628251 (E_RNA) where: Base-Base interactions energy: -436.523 where: short stacking energy: -167.285 Base-Backbone interact. energy: -0.042 local terms energy: -158.063305 where: bonds (distance) C4'-P energy: -28.126 bonds (distance) P-C4' energy: -25.334 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -25.717 tors. eta vs tors. theta energy: -49.115 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -557.185586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.185586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.645609 (E_RNA) where: Base-Base interactions energy: -418.839 where: short stacking energy: -159.553 Base-Backbone interact. energy: -0.012 local terms energy: -138.794903 where: bonds (distance) C4'-P energy: -29.283 bonds (distance) P-C4' energy: -23.141 flat angles C4'-P-C4' energy: -28.489 flat angles P-C4'-P energy: -14.906 tors. eta vs tors. theta energy: -42.977 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -531.677492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.677492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.035304 (E_RNA) where: Base-Base interactions energy: -390.991 where: short stacking energy: -139.849 Base-Backbone interact. energy: 0.410 local terms energy: -141.453839 where: bonds (distance) C4'-P energy: -27.907 bonds (distance) P-C4' energy: -28.570 flat angles C4'-P-C4' energy: -25.128 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -37.117 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -541.198705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.198705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.486121 (E_RNA) where: Base-Base interactions energy: -402.059 where: short stacking energy: -149.960 Base-Backbone interact. energy: -0.004 local terms energy: -139.423216 where: bonds (distance) C4'-P energy: -25.325 bonds (distance) P-C4' energy: -19.601 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -41.631 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -507.837769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.837769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.282929 (E_RNA) where: Base-Base interactions energy: -379.517 where: short stacking energy: -142.533 Base-Backbone interact. energy: 3.048 local terms energy: -131.814270 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -25.557 flat angles C4'-P-C4' energy: -28.445 flat angles P-C4'-P energy: -19.469 tors. eta vs tors. theta energy: -36.088 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -535.707110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.707110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.099424 (E_RNA) where: Base-Base interactions energy: -395.687 where: short stacking energy: -154.181 Base-Backbone interact. energy: -0.138 local terms energy: -140.275008 where: bonds (distance) C4'-P energy: -28.734 bonds (distance) P-C4' energy: -21.765 flat angles C4'-P-C4' energy: -28.141 flat angles P-C4'-P energy: -24.607 tors. eta vs tors. theta energy: -37.028 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -483.696809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.696809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.252295 (E_RNA) where: Base-Base interactions energy: -357.215 where: short stacking energy: -135.491 Base-Backbone interact. energy: 0.317 local terms energy: -131.354137 where: bonds (distance) C4'-P energy: -17.896 bonds (distance) P-C4' energy: -26.728 flat angles C4'-P-C4' energy: -29.355 flat angles P-C4'-P energy: -19.319 tors. eta vs tors. theta energy: -38.056 Dist. restrs. and SS energy: 4.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -431.578427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.578427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.998004 (E_RNA) where: Base-Base interactions energy: -309.928 where: short stacking energy: -112.324 Base-Backbone interact. energy: -0.081 local terms energy: -125.988359 where: bonds (distance) C4'-P energy: -18.346 bonds (distance) P-C4' energy: -25.869 flat angles C4'-P-C4' energy: -26.234 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -32.646 Dist. restrs. and SS energy: 4.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -607.229190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.229190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.560077 (E_RNA) where: Base-Base interactions energy: -448.359 where: short stacking energy: -171.862 Base-Backbone interact. energy: 0.823 local terms energy: -160.024230 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -29.579 flat angles C4'-P-C4' energy: -33.352 flat angles P-C4'-P energy: -23.223 tors. eta vs tors. theta energy: -49.825 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -599.071380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.071380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.266217 (E_RNA) where: Base-Base interactions energy: -435.377 where: short stacking energy: -169.390 Base-Backbone interact. energy: -0.004 local terms energy: -163.884906 where: bonds (distance) C4'-P energy: -31.981 bonds (distance) P-C4' energy: -28.141 flat angles C4'-P-C4' energy: -32.409 flat angles P-C4'-P energy: -23.153 tors. eta vs tors. theta energy: -48.201 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -555.269895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.269895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.144634 (E_RNA) where: Base-Base interactions energy: -403.714 where: short stacking energy: -154.148 Base-Backbone interact. energy: -0.056 local terms energy: -152.374664 where: bonds (distance) C4'-P energy: -27.948 bonds (distance) P-C4' energy: -26.415 flat angles C4'-P-C4' energy: -34.496 flat angles P-C4'-P energy: -24.423 tors. eta vs tors. theta energy: -39.094 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -562.288595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.288595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.634034 (E_RNA) where: Base-Base interactions energy: -418.064 where: short stacking energy: -161.966 Base-Backbone interact. energy: 0.268 local terms energy: -144.838300 where: bonds (distance) C4'-P energy: -23.002 bonds (distance) P-C4' energy: -24.454 flat angles C4'-P-C4' energy: -28.009 flat angles P-C4'-P energy: -24.617 tors. eta vs tors. theta energy: -44.756 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -538.082880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.082880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.521694 (E_RNA) where: Base-Base interactions energy: -393.948 where: short stacking energy: -138.500 Base-Backbone interact. energy: -0.563 local terms energy: -144.047078 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -26.905 flat angles C4'-P-C4' energy: -30.737 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -39.380 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -524.998692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.998692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.804584 (E_RNA) where: Base-Base interactions energy: -377.462 where: short stacking energy: -138.812 Base-Backbone interact. energy: -0.449 local terms energy: -147.893772 where: bonds (distance) C4'-P energy: -29.622 bonds (distance) P-C4' energy: -28.316 flat angles C4'-P-C4' energy: -32.035 flat angles P-C4'-P energy: -16.263 tors. eta vs tors. theta energy: -41.659 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -522.660781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.660781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.230066 (E_RNA) where: Base-Base interactions energy: -391.055 where: short stacking energy: -145.947 Base-Backbone interact. energy: 0.346 local terms energy: -132.521513 where: bonds (distance) C4'-P energy: -20.728 bonds (distance) P-C4' energy: -22.778 flat angles C4'-P-C4' energy: -27.318 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -39.239 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -502.483415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.483415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.710553 (E_RNA) where: Base-Base interactions energy: -370.954 where: short stacking energy: -141.212 Base-Backbone interact. energy: -0.004 local terms energy: -135.752894 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -21.302 flat angles C4'-P-C4' energy: -25.825 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -40.059 Dist. restrs. and SS energy: 4.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -500.885409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.885409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.317533 (E_RNA) where: Base-Base interactions energy: -388.299 where: short stacking energy: -144.596 Base-Backbone interact. energy: 2.324 local terms energy: -115.342258 where: bonds (distance) C4'-P energy: -19.390 bonds (distance) P-C4' energy: -13.497 flat angles C4'-P-C4' energy: -24.806 flat angles P-C4'-P energy: -21.119 tors. eta vs tors. theta energy: -36.530 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -420.916267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.916267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.399401 (E_RNA) where: Base-Base interactions energy: -302.554 where: short stacking energy: -109.264 Base-Backbone interact. energy: -0.064 local terms energy: -122.780928 where: bonds (distance) C4'-P energy: -12.811 bonds (distance) P-C4' energy: -28.259 flat angles C4'-P-C4' energy: -22.934 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -35.772 Dist. restrs. and SS energy: 4.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -607.577852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.577852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.896632 (E_RNA) where: Base-Base interactions energy: -441.102 where: short stacking energy: -173.661 Base-Backbone interact. energy: -0.122 local terms energy: -166.672401 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -33.799 flat angles P-C4'-P energy: -27.037 tors. eta vs tors. theta energy: -52.551 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -601.284263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.284263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.602129 (E_RNA) where: Base-Base interactions energy: -438.554 where: short stacking energy: -171.931 Base-Backbone interact. energy: -0.017 local terms energy: -163.030983 where: bonds (distance) C4'-P energy: -26.482 bonds (distance) P-C4' energy: -31.800 flat angles C4'-P-C4' energy: -27.104 flat angles P-C4'-P energy: -28.034 tors. eta vs tors. theta energy: -49.611 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -570.714053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.714053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.893948 (E_RNA) where: Base-Base interactions energy: -417.002 where: short stacking energy: -162.345 Base-Backbone interact. energy: -0.854 local terms energy: -153.037866 where: bonds (distance) C4'-P energy: -21.090 bonds (distance) P-C4' energy: -31.632 flat angles C4'-P-C4' energy: -33.627 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -42.516 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -542.101860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.101860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.095538 (E_RNA) where: Base-Base interactions energy: -401.953 where: short stacking energy: -146.166 Base-Backbone interact. energy: 0.042 local terms energy: -141.183709 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -21.235 flat angles C4'-P-C4' energy: -31.147 flat angles P-C4'-P energy: -24.644 tors. eta vs tors. theta energy: -40.866 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -528.683706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.683706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.106814 (E_RNA) where: Base-Base interactions energy: -383.500 where: short stacking energy: -136.133 Base-Backbone interact. energy: -0.234 local terms energy: -147.372705 where: bonds (distance) C4'-P energy: -21.779 bonds (distance) P-C4' energy: -32.603 flat angles C4'-P-C4' energy: -32.158 flat angles P-C4'-P energy: -22.319 tors. eta vs tors. theta energy: -38.513 Dist. restrs. and SS energy: 2.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -532.764098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.764098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.048710 (E_RNA) where: Base-Base interactions energy: -391.100 where: short stacking energy: -149.926 Base-Backbone interact. energy: 0.090 local terms energy: -142.039005 where: bonds (distance) C4'-P energy: -28.423 bonds (distance) P-C4' energy: -21.739 flat angles C4'-P-C4' energy: -31.365 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -38.652 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -512.968333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.968333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.014115 (E_RNA) where: Base-Base interactions energy: -386.717 where: short stacking energy: -148.716 Base-Backbone interact. energy: -1.370 local terms energy: -125.927675 where: bonds (distance) C4'-P energy: -25.335 bonds (distance) P-C4' energy: -15.199 flat angles C4'-P-C4' energy: -24.354 flat angles P-C4'-P energy: -20.897 tors. eta vs tors. theta energy: -40.144 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -496.456843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.456843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.417916 (E_RNA) where: Base-Base interactions energy: -365.731 where: short stacking energy: -131.430 Base-Backbone interact. energy: -0.342 local terms energy: -132.345116 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -22.713 flat angles C4'-P-C4' energy: -29.357 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: -37.774 Dist. restrs. and SS energy: 1.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -498.727816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.727816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.557415 (E_RNA) where: Base-Base interactions energy: -383.697 where: short stacking energy: -140.381 Base-Backbone interact. energy: 7.225 local terms energy: -125.085678 where: bonds (distance) C4'-P energy: -24.754 bonds (distance) P-C4' energy: -21.908 flat angles C4'-P-C4' energy: -21.975 flat angles P-C4'-P energy: -17.192 tors. eta vs tors. theta energy: -39.257 Dist. restrs. and SS energy: 2.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -426.194521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.194521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.512641 (E_RNA) where: Base-Base interactions energy: -324.540 where: short stacking energy: -119.672 Base-Backbone interact. energy: 2.963 local terms energy: -110.935011 where: bonds (distance) C4'-P energy: -25.363 bonds (distance) P-C4' energy: -20.001 flat angles C4'-P-C4' energy: -22.156 flat angles P-C4'-P energy: -9.363 tors. eta vs tors. theta energy: -34.052 Dist. restrs. and SS energy: 6.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -608.342016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.342016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.467071 (E_RNA) where: Base-Base interactions energy: -440.234 where: short stacking energy: -166.260 Base-Backbone interact. energy: -0.000 local terms energy: -168.233116 where: bonds (distance) C4'-P energy: -31.532 bonds (distance) P-C4' energy: -28.322 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -24.308 tors. eta vs tors. theta energy: -52.115 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -602.171979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.171979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.324194 (E_RNA) where: Base-Base interactions energy: -437.560 where: short stacking energy: -170.804 Base-Backbone interact. energy: -0.118 local terms energy: -164.646140 where: bonds (distance) C4'-P energy: -28.708 bonds (distance) P-C4' energy: -29.914 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -51.737 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -570.549797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.549797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.953194 (E_RNA) where: Base-Base interactions energy: -415.436 where: short stacking energy: -157.362 Base-Backbone interact. energy: -0.892 local terms energy: -154.624432 where: bonds (distance) C4'-P energy: -30.383 bonds (distance) P-C4' energy: -24.379 flat angles C4'-P-C4' energy: -30.131 flat angles P-C4'-P energy: -27.093 tors. eta vs tors. theta energy: -42.639 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -553.014146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.014146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.670269 (E_RNA) where: Base-Base interactions energy: -401.646 where: short stacking energy: -151.639 Base-Backbone interact. energy: 3.614 local terms energy: -157.638267 where: bonds (distance) C4'-P energy: -27.920 bonds (distance) P-C4' energy: -32.864 flat angles C4'-P-C4' energy: -31.947 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -41.625 Dist. restrs. and SS energy: 2.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -539.709059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.709059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.898275 (E_RNA) where: Base-Base interactions energy: -393.283 where: short stacking energy: -153.088 Base-Backbone interact. energy: 1.155 local terms energy: -148.770436 where: bonds (distance) C4'-P energy: -26.644 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -32.233 flat angles P-C4'-P energy: -23.378 tors. eta vs tors. theta energy: -40.839 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -531.299319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.299319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.822620 (E_RNA) where: Base-Base interactions energy: -396.485 where: short stacking energy: -148.665 Base-Backbone interact. energy: -0.143 local terms energy: -135.195575 where: bonds (distance) C4'-P energy: -22.097 bonds (distance) P-C4' energy: -18.709 flat angles C4'-P-C4' energy: -31.586 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -41.290 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -514.788288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.788288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.551392 (E_RNA) where: Base-Base interactions energy: -380.120 where: short stacking energy: -141.281 Base-Backbone interact. energy: 0.456 local terms energy: -136.176490 where: bonds (distance) C4'-P energy: -26.610 bonds (distance) P-C4' energy: -27.086 flat angles C4'-P-C4' energy: -30.357 flat angles P-C4'-P energy: -14.466 tors. eta vs tors. theta energy: -37.657 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -530.610133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.610133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.811521 (E_RNA) where: Base-Base interactions energy: -398.238 where: short stacking energy: -151.609 Base-Backbone interact. energy: 1.944 local terms energy: -134.517009 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -22.562 flat angles C4'-P-C4' energy: -31.647 flat angles P-C4'-P energy: -18.117 tors. eta vs tors. theta energy: -39.327 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -498.897359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.897359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.886936 (E_RNA) where: Base-Base interactions energy: -375.935 where: short stacking energy: -137.755 Base-Backbone interact. energy: -1.397 local terms energy: -122.554894 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -16.391 flat angles C4'-P-C4' energy: -27.153 flat angles P-C4'-P energy: -15.507 tors. eta vs tors. theta energy: -38.834 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -413.407580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.407580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.043551 (E_RNA) where: Base-Base interactions energy: -317.593 where: short stacking energy: -123.501 Base-Backbone interact. energy: -0.036 local terms energy: -103.414370 where: bonds (distance) C4'-P energy: -20.281 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -16.028 flat angles P-C4'-P energy: -10.841 tors. eta vs tors. theta energy: -31.186 Dist. restrs. and SS energy: 7.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -607.818369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.818369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.007224 (E_RNA) where: Base-Base interactions energy: -443.390 where: short stacking energy: -168.719 Base-Backbone interact. energy: -0.002 local terms energy: -164.615536 where: bonds (distance) C4'-P energy: -28.917 bonds (distance) P-C4' energy: -30.051 flat angles C4'-P-C4' energy: -32.672 flat angles P-C4'-P energy: -22.107 tors. eta vs tors. theta energy: -50.868 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -602.028451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.028451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.280732 (E_RNA) where: Base-Base interactions energy: -440.282 where: short stacking energy: -176.360 Base-Backbone interact. energy: -0.000 local terms energy: -161.998486 where: bonds (distance) C4'-P energy: -25.679 bonds (distance) P-C4' energy: -32.555 flat angles C4'-P-C4' energy: -30.860 flat angles P-C4'-P energy: -22.817 tors. eta vs tors. theta energy: -50.089 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -573.000582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.000582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.293042 (E_RNA) where: Base-Base interactions energy: -424.680 where: short stacking energy: -166.309 Base-Backbone interact. energy: -0.747 local terms energy: -147.865108 where: bonds (distance) C4'-P energy: -24.994 bonds (distance) P-C4' energy: -23.911 flat angles C4'-P-C4' energy: -29.757 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -44.976 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -547.282268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.282268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.376795 (E_RNA) where: Base-Base interactions energy: -401.769 where: short stacking energy: -147.817 Base-Backbone interact. energy: 2.296 local terms energy: -150.903614 where: bonds (distance) C4'-P energy: -23.346 bonds (distance) P-C4' energy: -28.921 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -23.348 tors. eta vs tors. theta energy: -44.398 Dist. restrs. and SS energy: 3.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -539.839653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.839653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.039462 (E_RNA) where: Base-Base interactions energy: -396.864 where: short stacking energy: -146.101 Base-Backbone interact. energy: 0.464 local terms energy: -143.749197 where: bonds (distance) C4'-P energy: -16.250 bonds (distance) P-C4' energy: -30.115 flat angles C4'-P-C4' energy: -32.658 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: -41.834 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -530.126807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.126807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.655052 (E_RNA) where: Base-Base interactions energy: -393.543 where: short stacking energy: -147.369 Base-Backbone interact. energy: -0.749 local terms energy: -136.362695 where: bonds (distance) C4'-P energy: -22.789 bonds (distance) P-C4' energy: -20.428 flat angles C4'-P-C4' energy: -32.184 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -37.199 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -530.129085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.129085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.803164 (E_RNA) where: Base-Base interactions energy: -392.319 where: short stacking energy: -150.847 Base-Backbone interact. energy: -0.520 local terms energy: -137.964195 where: bonds (distance) C4'-P energy: -21.560 bonds (distance) P-C4' energy: -22.582 flat angles C4'-P-C4' energy: -33.453 flat angles P-C4'-P energy: -20.768 tors. eta vs tors. theta energy: -39.601 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -504.869204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.869204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.902712 (E_RNA) where: Base-Base interactions energy: -373.588 where: short stacking energy: -136.169 Base-Backbone interact. energy: -0.696 local terms energy: -131.618628 where: bonds (distance) C4'-P energy: -25.615 bonds (distance) P-C4' energy: -21.926 flat angles C4'-P-C4' energy: -25.577 flat angles P-C4'-P energy: -20.597 tors. eta vs tors. theta energy: -37.904 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -506.017493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.017493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.250670 (E_RNA) where: Base-Base interactions energy: -372.650 where: short stacking energy: -135.594 Base-Backbone interact. energy: -0.691 local terms energy: -132.909902 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -20.241 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -19.127 tors. eta vs tors. theta energy: -39.546 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -425.373428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.373428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.612254 (E_RNA) where: Base-Base interactions energy: -318.766 where: short stacking energy: -115.808 Base-Backbone interact. energy: 0.360 local terms energy: -114.932954 where: bonds (distance) C4'-P energy: -19.416 bonds (distance) P-C4' energy: -23.327 flat angles C4'-P-C4' energy: -29.921 flat angles P-C4'-P energy: -9.713 tors. eta vs tors. theta energy: -32.556 Dist. restrs. and SS energy: 6.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.727 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -598.842403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.842403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.942076 (E_RNA) where: Base-Base interactions energy: -438.549 where: short stacking energy: -168.487 Base-Backbone interact. energy: -0.002 local terms energy: -160.391187 where: bonds (distance) C4'-P energy: -24.295 bonds (distance) P-C4' energy: -31.023 flat angles C4'-P-C4' energy: -30.047 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -51.256 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -603.809913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.809913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.062959 (E_RNA) where: Base-Base interactions energy: -438.936 where: short stacking energy: -172.298 Base-Backbone interact. energy: -0.287 local terms energy: -164.838988 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -28.699 flat angles C4'-P-C4' energy: -34.602 flat angles P-C4'-P energy: -23.457 tors. eta vs tors. theta energy: -50.100 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -577.005435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.005435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.280579 (E_RNA) where: Base-Base interactions energy: -426.229 where: short stacking energy: -157.373 Base-Backbone interact. energy: -0.574 local terms energy: -150.476992 where: bonds (distance) C4'-P energy: -26.600 bonds (distance) P-C4' energy: -27.614 flat angles C4'-P-C4' energy: -31.121 flat angles P-C4'-P energy: -16.926 tors. eta vs tors. theta energy: -48.215 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -539.541201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.541201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.859473 (E_RNA) where: Base-Base interactions energy: -391.917 where: short stacking energy: -145.065 Base-Backbone interact. energy: 4.063 local terms energy: -153.311541 where: bonds (distance) C4'-P energy: -30.059 bonds (distance) P-C4' energy: -29.630 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -18.879 tors. eta vs tors. theta energy: -42.929 Dist. restrs. and SS energy: 1.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -550.409619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.409619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.958392 (E_RNA) where: Base-Base interactions energy: -403.829 where: short stacking energy: -156.370 Base-Backbone interact. energy: 2.189 local terms energy: -149.318421 where: bonds (distance) C4'-P energy: -25.016 bonds (distance) P-C4' energy: -22.656 flat angles C4'-P-C4' energy: -33.185 flat angles P-C4'-P energy: -24.458 tors. eta vs tors. theta energy: -44.004 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -534.845181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.845181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.424391 (E_RNA) where: Base-Base interactions energy: -403.779 where: short stacking energy: -145.476 Base-Backbone interact. energy: -0.000 local terms energy: -131.645562 where: bonds (distance) C4'-P energy: -22.107 bonds (distance) P-C4' energy: -23.850 flat angles C4'-P-C4' energy: -24.549 flat angles P-C4'-P energy: -19.395 tors. eta vs tors. theta energy: -41.745 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -534.163198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.163198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.728598 (E_RNA) where: Base-Base interactions energy: -389.661 where: short stacking energy: -143.714 Base-Backbone interact. energy: -0.432 local terms energy: -144.634681 where: bonds (distance) C4'-P energy: -19.826 bonds (distance) P-C4' energy: -27.002 flat angles C4'-P-C4' energy: -32.062 flat angles P-C4'-P energy: -25.053 tors. eta vs tors. theta energy: -40.691 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -507.378107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.378107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.404789 (E_RNA) where: Base-Base interactions energy: -372.213 where: short stacking energy: -137.221 Base-Backbone interact. energy: -0.343 local terms energy: -135.848502 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -26.212 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -13.643 tors. eta vs tors. theta energy: -39.569 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -506.597565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.597565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.675592 (E_RNA) where: Base-Base interactions energy: -385.043 where: short stacking energy: -145.027 Base-Backbone interact. energy: 1.604 local terms energy: -124.770927 where: bonds (distance) C4'-P energy: -18.753 bonds (distance) P-C4' energy: -20.837 flat angles C4'-P-C4' energy: -29.253 flat angles P-C4'-P energy: -18.464 tors. eta vs tors. theta energy: -37.464 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.534 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -435.510450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.510450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.579067 (E_RNA) where: Base-Base interactions energy: -325.156 where: short stacking energy: -117.297 Base-Backbone interact. energy: -0.258 local terms energy: -114.165158 where: bonds (distance) C4'-P energy: -18.922 bonds (distance) P-C4' energy: -27.995 flat angles C4'-P-C4' energy: -19.598 flat angles P-C4'-P energy: -17.053 tors. eta vs tors. theta energy: -30.597 Dist. restrs. and SS energy: 4.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -618.189084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.189084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.355648 (E_RNA) where: Base-Base interactions energy: -444.073 where: short stacking energy: -174.138 Base-Backbone interact. energy: -0.001 local terms energy: -174.281540 where: bonds (distance) C4'-P energy: -32.242 bonds (distance) P-C4' energy: -30.316 flat angles C4'-P-C4' energy: -33.796 flat angles P-C4'-P energy: -26.085 tors. eta vs tors. theta energy: -51.843 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -596.940205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.940205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.038352 (E_RNA) where: Base-Base interactions energy: -436.276 where: short stacking energy: -170.670 Base-Backbone interact. energy: -0.001 local terms energy: -160.761578 where: bonds (distance) C4'-P energy: -23.139 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -33.845 flat angles P-C4'-P energy: -26.861 tors. eta vs tors. theta energy: -49.025 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -576.335737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.335737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.483558 (E_RNA) where: Base-Base interactions energy: -422.495 where: short stacking energy: -162.668 Base-Backbone interact. energy: -1.085 local terms energy: -152.904243 where: bonds (distance) C4'-P energy: -26.522 bonds (distance) P-C4' energy: -28.623 flat angles C4'-P-C4' energy: -30.737 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -45.469 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -539.197269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.197269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.642864 (E_RNA) where: Base-Base interactions energy: -396.481 where: short stacking energy: -152.145 Base-Backbone interact. energy: 1.368 local terms energy: -146.789694 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -31.491 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -16.476 tors. eta vs tors. theta energy: -41.134 Dist. restrs. and SS energy: 2.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -532.255390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.255390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.675158 (E_RNA) where: Base-Base interactions energy: -397.862 where: short stacking energy: -143.799 Base-Backbone interact. energy: 2.778 local terms energy: -137.591474 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -14.359 flat angles C4'-P-C4' energy: -30.544 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -41.598 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -536.103972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.103972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.310417 (E_RNA) where: Base-Base interactions energy: -384.008 where: short stacking energy: -144.142 Base-Backbone interact. energy: 0.268 local terms energy: -153.570829 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -31.100 flat angles C4'-P-C4' energy: -27.484 flat angles P-C4'-P energy: -26.936 tors. eta vs tors. theta energy: -39.833 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -541.579457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.579457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.721945 (E_RNA) where: Base-Base interactions energy: -407.278 where: short stacking energy: -151.182 Base-Backbone interact. energy: -1.352 local terms energy: -133.091993 where: bonds (distance) C4'-P energy: -17.564 bonds (distance) P-C4' energy: -25.320 flat angles C4'-P-C4' energy: -33.610 flat angles P-C4'-P energy: -15.563 tors. eta vs tors. theta energy: -41.034 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -497.165231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.165231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.496036 (E_RNA) where: Base-Base interactions energy: -363.559 where: short stacking energy: -126.652 Base-Backbone interact. energy: -0.422 local terms energy: -133.514569 where: bonds (distance) C4'-P energy: -24.916 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -26.366 flat angles P-C4'-P energy: -16.368 tors. eta vs tors. theta energy: -37.018 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -508.625977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.625977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.395235 (E_RNA) where: Base-Base interactions energy: -389.530 where: short stacking energy: -138.194 Base-Backbone interact. energy: 3.217 local terms energy: -125.082010 where: bonds (distance) C4'-P energy: -22.353 bonds (distance) P-C4' energy: -20.914 flat angles C4'-P-C4' energy: -24.716 flat angles P-C4'-P energy: -19.368 tors. eta vs tors. theta energy: -37.731 Dist. restrs. and SS energy: 2.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -418.365213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.365213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.308100 (E_RNA) where: Base-Base interactions energy: -319.575 where: short stacking energy: -111.892 Base-Backbone interact. energy: 0.018 local terms energy: -106.342305 where: bonds (distance) C4'-P energy: -12.062 bonds (distance) P-C4' energy: -20.251 flat angles C4'-P-C4' energy: -26.813 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: -27.960 Dist. restrs. and SS energy: 6.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.592 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -607.201954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.201954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.316604 (E_RNA) where: Base-Base interactions energy: -446.758 where: short stacking energy: -171.450 Base-Backbone interact. energy: -0.041 local terms energy: -161.158961 where: bonds (distance) C4'-P energy: -28.902 bonds (distance) P-C4' energy: -22.100 flat angles C4'-P-C4' energy: -32.829 flat angles P-C4'-P energy: -25.608 tors. eta vs tors. theta energy: -51.720 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.641 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -604.156235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.156235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.234036 (E_RNA) where: Base-Base interactions energy: -443.548 where: short stacking energy: -170.359 Base-Backbone interact. energy: -0.000 local terms energy: -161.029757 where: bonds (distance) C4'-P energy: -22.588 bonds (distance) P-C4' energy: -29.002 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -25.151 tors. eta vs tors. theta energy: -51.761 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -563.803559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.803559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.035143 (E_RNA) where: Base-Base interactions energy: -417.055 where: short stacking energy: -155.174 Base-Backbone interact. energy: -0.532 local terms energy: -146.447846 where: bonds (distance) C4'-P energy: -21.480 bonds (distance) P-C4' energy: -25.731 flat angles C4'-P-C4' energy: -32.136 flat angles P-C4'-P energy: -22.765 tors. eta vs tors. theta energy: -44.334 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -540.593201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.593201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.880251 (E_RNA) where: Base-Base interactions energy: -399.930 where: short stacking energy: -141.758 Base-Backbone interact. energy: -0.564 local terms energy: -140.386186 where: bonds (distance) C4'-P energy: -24.241 bonds (distance) P-C4' energy: -31.591 flat angles C4'-P-C4' energy: -25.734 flat angles P-C4'-P energy: -20.906 tors. eta vs tors. theta energy: -37.914 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -515.304601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.304601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.563764 (E_RNA) where: Base-Base interactions energy: -381.104 where: short stacking energy: -141.802 Base-Backbone interact. energy: -0.246 local terms energy: -139.181982 where: bonds (distance) C4'-P energy: -22.530 bonds (distance) P-C4' energy: -33.055 flat angles C4'-P-C4' energy: -25.241 flat angles P-C4'-P energy: -22.374 tors. eta vs tors. theta energy: -35.982 Dist. restrs. and SS energy: 3.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.968 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -531.616078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.616078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.137260 (E_RNA) where: Base-Base interactions energy: -402.310 where: short stacking energy: -150.652 Base-Backbone interact. energy: 0.942 local terms energy: -130.768899 where: bonds (distance) C4'-P energy: -18.364 bonds (distance) P-C4' energy: -22.918 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -19.197 tors. eta vs tors. theta energy: -40.937 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -529.791610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.791610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.533264 (E_RNA) where: Base-Base interactions energy: -400.483 where: short stacking energy: -150.442 Base-Backbone interact. energy: 2.438 local terms energy: -132.488455 where: bonds (distance) C4'-P energy: -20.444 bonds (distance) P-C4' energy: -26.070 flat angles C4'-P-C4' energy: -27.246 flat angles P-C4'-P energy: -20.262 tors. eta vs tors. theta energy: -38.466 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -507.020050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.020050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.517078 (E_RNA) where: Base-Base interactions energy: -382.120 where: short stacking energy: -141.961 Base-Backbone interact. energy: 1.509 local terms energy: -126.905769 where: bonds (distance) C4'-P energy: -20.500 bonds (distance) P-C4' energy: -22.387 flat angles C4'-P-C4' energy: -22.955 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -38.107 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -495.529328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.529328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.247969 (E_RNA) where: Base-Base interactions energy: -365.099 where: short stacking energy: -141.001 Base-Backbone interact. energy: -0.399 local terms energy: -131.749998 where: bonds (distance) C4'-P energy: -23.927 bonds (distance) P-C4' energy: -18.545 flat angles C4'-P-C4' energy: -27.046 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -40.481 Dist. restrs. and SS energy: 1.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -423.903618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.903618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.656888 (E_RNA) where: Base-Base interactions energy: -310.694 where: short stacking energy: -112.552 Base-Backbone interact. energy: 4.074 local terms energy: -121.160295 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -23.436 flat angles P-C4'-P energy: -16.565 tors. eta vs tors. theta energy: -30.363 Dist. restrs. and SS energy: 2.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.123 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -609.520782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.520782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.924678 (E_RNA) where: Base-Base interactions energy: -439.734 where: short stacking energy: -170.805 Base-Backbone interact. energy: -0.000 local terms energy: -170.190085 where: bonds (distance) C4'-P energy: -30.144 bonds (distance) P-C4' energy: -30.334 flat angles C4'-P-C4' energy: -33.688 flat angles P-C4'-P energy: -24.171 tors. eta vs tors. theta energy: -51.853 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -597.731503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.731503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.996053 (E_RNA) where: Base-Base interactions energy: -441.638 where: short stacking energy: -174.541 Base-Backbone interact. energy: -0.001 local terms energy: -158.192287 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -25.710 flat angles C4'-P-C4' energy: -33.168 flat angles P-C4'-P energy: -24.243 tors. eta vs tors. theta energy: -51.616 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.835 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -558.911885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.911885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.226243 (E_RNA) where: Base-Base interactions energy: -420.887 where: short stacking energy: -160.757 Base-Backbone interact. energy: -2.469 local terms energy: -135.869806 where: bonds (distance) C4'-P energy: -18.705 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: -41.853 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -562.475330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.475330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.811566 (E_RNA) where: Base-Base interactions energy: -415.862 where: short stacking energy: -154.373 Base-Backbone interact. energy: -0.306 local terms energy: -146.643331 where: bonds (distance) C4'-P energy: -28.660 bonds (distance) P-C4' energy: -29.545 flat angles C4'-P-C4' energy: -24.558 flat angles P-C4'-P energy: -20.028 tors. eta vs tors. theta energy: -43.853 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -534.176734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.176734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.534012 (E_RNA) where: Base-Base interactions energy: -394.468 where: short stacking energy: -153.653 Base-Backbone interact. energy: 0.679 local terms energy: -140.745029 where: bonds (distance) C4'-P energy: -25.198 bonds (distance) P-C4' energy: -23.999 flat angles C4'-P-C4' energy: -31.772 flat angles P-C4'-P energy: -21.037 tors. eta vs tors. theta energy: -38.739 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -526.486585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.486585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.690304 (E_RNA) where: Base-Base interactions energy: -395.066 where: short stacking energy: -141.213 Base-Backbone interact. energy: 1.187 local terms energy: -132.812948 where: bonds (distance) C4'-P energy: -22.696 bonds (distance) P-C4' energy: -22.730 flat angles C4'-P-C4' energy: -26.660 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -37.491 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -525.337684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.337684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.828084 (E_RNA) where: Base-Base interactions energy: -402.958 where: short stacking energy: -153.463 Base-Backbone interact. energy: -2.025 local terms energy: -120.844542 where: bonds (distance) C4'-P energy: -8.006 bonds (distance) P-C4' energy: -23.795 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -18.430 tors. eta vs tors. theta energy: -40.105 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -511.267284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.267284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.176153 (E_RNA) where: Base-Base interactions energy: -381.198 where: short stacking energy: -138.395 Base-Backbone interact. energy: 0.767 local terms energy: -131.744462 where: bonds (distance) C4'-P energy: -20.815 bonds (distance) P-C4' energy: -23.978 flat angles C4'-P-C4' energy: -29.064 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -37.515 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -493.362792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.362792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.055157 (E_RNA) where: Base-Base interactions energy: -366.942 where: short stacking energy: -132.807 Base-Backbone interact. energy: 1.765 local terms energy: -128.878172 where: bonds (distance) C4'-P energy: -21.170 bonds (distance) P-C4' energy: -20.277 flat angles C4'-P-C4' energy: -28.545 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -37.234 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -417.084508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.084508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.648146 (E_RNA) where: Base-Base interactions energy: -311.779 where: short stacking energy: -112.355 Base-Backbone interact. energy: 2.384 local terms energy: -111.253249 where: bonds (distance) C4'-P energy: -17.234 bonds (distance) P-C4' energy: -19.207 flat angles C4'-P-C4' energy: -30.570 flat angles P-C4'-P energy: -16.430 tors. eta vs tors. theta energy: -27.813 Dist. restrs. and SS energy: 3.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -607.385533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.385533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.534943 (E_RNA) where: Base-Base interactions energy: -439.761 where: short stacking energy: -169.907 Base-Backbone interact. energy: -0.002 local terms energy: -167.772333 where: bonds (distance) C4'-P energy: -29.559 bonds (distance) P-C4' energy: -30.933 flat angles C4'-P-C4' energy: -33.572 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -51.098 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -595.541552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.541552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.602988 (E_RNA) where: Base-Base interactions energy: -439.339 where: short stacking energy: -170.470 Base-Backbone interact. energy: -0.006 local terms energy: -158.112763 where: bonds (distance) C4'-P energy: -27.757 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -29.137 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -50.032 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.855 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -539.376101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.376101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.837146 (E_RNA) where: Base-Base interactions energy: -406.876 where: short stacking energy: -151.062 Base-Backbone interact. energy: -0.591 local terms energy: -132.370206 where: bonds (distance) C4'-P energy: -14.055 bonds (distance) P-C4' energy: -30.276 flat angles C4'-P-C4' energy: -29.391 flat angles P-C4'-P energy: -20.706 tors. eta vs tors. theta energy: -37.943 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -540.662586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.662586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.880858 (E_RNA) where: Base-Base interactions energy: -394.705 where: short stacking energy: -148.449 Base-Backbone interact. energy: 0.232 local terms energy: -146.408649 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -30.935 flat angles C4'-P-C4' energy: -28.336 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -41.731 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -561.332720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.332720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.876395 (E_RNA) where: Base-Base interactions energy: -405.025 where: short stacking energy: -152.565 Base-Backbone interact. energy: -0.425 local terms energy: -156.425780 where: bonds (distance) C4'-P energy: -30.295 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -28.622 flat angles P-C4'-P energy: -24.763 tors. eta vs tors. theta energy: -46.127 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -539.576334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.576334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.843122 (E_RNA) where: Base-Base interactions energy: -411.833 where: short stacking energy: -151.972 Base-Backbone interact. energy: 2.966 local terms energy: -130.975641 where: bonds (distance) C4'-P energy: -17.846 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -24.053 flat angles P-C4'-P energy: -24.126 tors. eta vs tors. theta energy: -39.375 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -517.091750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.091750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.582143 (E_RNA) where: Base-Base interactions energy: -395.910 where: short stacking energy: -147.040 Base-Backbone interact. energy: 3.618 local terms energy: -125.882408 where: bonds (distance) C4'-P energy: -26.762 bonds (distance) P-C4' energy: -17.667 flat angles C4'-P-C4' energy: -28.163 flat angles P-C4'-P energy: -17.335 tors. eta vs tors. theta energy: -35.956 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.592 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -514.040844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.040844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.745658 (E_RNA) where: Base-Base interactions energy: -370.257 where: short stacking energy: -139.049 Base-Backbone interact. energy: 1.383 local terms energy: -147.871073 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -26.541 flat angles C4'-P-C4' energy: -31.580 flat angles P-C4'-P energy: -25.058 tors. eta vs tors. theta energy: -40.795 Dist. restrs. and SS energy: 2.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -484.916602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.916602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.185346 (E_RNA) where: Base-Base interactions energy: -355.619 where: short stacking energy: -136.428 Base-Backbone interact. energy: 0.246 local terms energy: -133.812375 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -23.235 flat angles C4'-P-C4' energy: -31.897 flat angles P-C4'-P energy: -14.633 tors. eta vs tors. theta energy: -37.816 Dist. restrs. and SS energy: 4.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -429.247061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.247061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.637735 (E_RNA) where: Base-Base interactions energy: -312.900 where: short stacking energy: -114.696 Base-Backbone interact. energy: 1.574 local terms energy: -120.311237 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -22.741 flat angles C4'-P-C4' energy: -25.089 flat angles P-C4'-P energy: -20.061 tors. eta vs tors. theta energy: -29.468 Dist. restrs. and SS energy: 2.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -598.359364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.359364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.647750 (E_RNA) where: Base-Base interactions energy: -445.629 where: short stacking energy: -172.866 Base-Backbone interact. energy: -0.125 local terms energy: -156.197497 where: bonds (distance) C4'-P energy: -21.933 bonds (distance) P-C4' energy: -30.036 flat angles C4'-P-C4' energy: -27.980 flat angles P-C4'-P energy: -27.112 tors. eta vs tors. theta energy: -49.137 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.304 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -608.032167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.032167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.267728 (E_RNA) where: Base-Base interactions energy: -443.689 where: short stacking energy: -172.316 Base-Backbone interact. energy: -0.166 local terms energy: -164.413420 where: bonds (distance) C4'-P energy: -26.588 bonds (distance) P-C4' energy: -32.048 flat angles C4'-P-C4' energy: -32.632 flat angles P-C4'-P energy: -22.021 tors. eta vs tors. theta energy: -51.124 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -564.737460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.737460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.035864 (E_RNA) where: Base-Base interactions energy: -410.085 where: short stacking energy: -154.913 Base-Backbone interact. energy: -2.120 local terms energy: -152.830776 where: bonds (distance) C4'-P energy: -30.242 bonds (distance) P-C4' energy: -23.249 flat angles C4'-P-C4' energy: -33.427 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -42.989 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -539.743075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.743075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.242255 (E_RNA) where: Base-Base interactions energy: -403.266 where: short stacking energy: -146.097 Base-Backbone interact. energy: -0.761 local terms energy: -136.215211 where: bonds (distance) C4'-P energy: -24.096 bonds (distance) P-C4' energy: -23.964 flat angles C4'-P-C4' energy: -29.712 flat angles P-C4'-P energy: -21.058 tors. eta vs tors. theta energy: -37.386 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -550.683610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.683610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.277534 (E_RNA) where: Base-Base interactions energy: -410.497 where: short stacking energy: -154.096 Base-Backbone interact. energy: -0.197 local terms energy: -140.582672 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -24.140 flat angles C4'-P-C4' energy: -23.050 flat angles P-C4'-P energy: -25.729 tors. eta vs tors. theta energy: -41.806 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -529.787054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.787054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.420361 (E_RNA) where: Base-Base interactions energy: -379.521 where: short stacking energy: -141.791 Base-Backbone interact. energy: -0.387 local terms energy: -151.512119 where: bonds (distance) C4'-P energy: -26.262 bonds (distance) P-C4' energy: -29.128 flat angles C4'-P-C4' energy: -30.470 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -42.678 Dist. restrs. and SS energy: 1.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -510.430813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.430813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.242228 (E_RNA) where: Base-Base interactions energy: -383.319 where: short stacking energy: -133.847 Base-Backbone interact. energy: 0.497 local terms energy: -128.420039 where: bonds (distance) C4'-P energy: -19.795 bonds (distance) P-C4' energy: -22.529 flat angles C4'-P-C4' energy: -27.802 flat angles P-C4'-P energy: -20.138 tors. eta vs tors. theta energy: -38.156 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -516.313042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.313042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.117246 (E_RNA) where: Base-Base interactions energy: -378.470 where: short stacking energy: -148.289 Base-Backbone interact. energy: 3.494 local terms energy: -142.141635 where: bonds (distance) C4'-P energy: -26.455 bonds (distance) P-C4' energy: -29.866 flat angles C4'-P-C4' energy: -27.612 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: -37.949 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -484.832168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.832168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.358135 (E_RNA) where: Base-Base interactions energy: -358.110 where: short stacking energy: -125.994 Base-Backbone interact. energy: -0.345 local terms energy: -126.903004 where: bonds (distance) C4'-P energy: -21.602 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -23.679 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -36.558 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -425.391015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.391015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.034133 (E_RNA) where: Base-Base interactions energy: -320.377 where: short stacking energy: -123.080 Base-Backbone interact. energy: 1.083 local terms energy: -109.739730 where: bonds (distance) C4'-P energy: -13.459 bonds (distance) P-C4' energy: -19.510 flat angles C4'-P-C4' energy: -28.670 flat angles P-C4'-P energy: -18.133 tors. eta vs tors. theta energy: -29.968 Dist. restrs. and SS energy: 3.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -599.921592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.921592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.154607 (E_RNA) where: Base-Base interactions energy: -441.350 where: short stacking energy: -171.488 Base-Backbone interact. energy: -0.042 local terms energy: -160.103347 where: bonds (distance) C4'-P energy: -24.861 bonds (distance) P-C4' energy: -33.176 flat angles C4'-P-C4' energy: -29.357 flat angles P-C4'-P energy: -22.047 tors. eta vs tors. theta energy: -50.662 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.341 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -606.926004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.926004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.461101 (E_RNA) where: Base-Base interactions energy: -439.622 where: short stacking energy: -168.686 Base-Backbone interact. energy: -0.444 local terms energy: -167.395820 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -34.297 flat angles C4'-P-C4' energy: -33.787 flat angles P-C4'-P energy: -25.131 tors. eta vs tors. theta energy: -50.919 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -554.132656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.132656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.797556 (E_RNA) where: Base-Base interactions energy: -406.751 where: short stacking energy: -148.173 Base-Backbone interact. energy: -0.285 local terms energy: -147.761493 where: bonds (distance) C4'-P energy: -24.079 bonds (distance) P-C4' energy: -30.965 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -20.026 tors. eta vs tors. theta energy: -42.265 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -566.727844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.727844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.483742 (E_RNA) where: Base-Base interactions energy: -410.030 where: short stacking energy: -151.011 Base-Backbone interact. energy: -0.829 local terms energy: -156.624836 where: bonds (distance) C4'-P energy: -30.834 bonds (distance) P-C4' energy: -28.114 flat angles C4'-P-C4' energy: -31.219 flat angles P-C4'-P energy: -21.443 tors. eta vs tors. theta energy: -45.015 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -529.002823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.002823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.804182 (E_RNA) where: Base-Base interactions energy: -397.155 where: short stacking energy: -151.572 Base-Backbone interact. energy: 5.898 local terms energy: -138.547210 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -26.039 flat angles C4'-P-C4' energy: -29.674 flat angles P-C4'-P energy: -20.570 tors. eta vs tors. theta energy: -37.764 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -538.201627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.201627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.060723 (E_RNA) where: Base-Base interactions energy: -394.074 where: short stacking energy: -149.390 Base-Backbone interact. energy: 0.653 local terms energy: -145.639574 where: bonds (distance) C4'-P energy: -25.383 bonds (distance) P-C4' energy: -28.661 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -18.890 tors. eta vs tors. theta energy: -42.681 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -494.650908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.650908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.821335 (E_RNA) where: Base-Base interactions energy: -364.568 where: short stacking energy: -143.426 Base-Backbone interact. energy: -0.330 local terms energy: -133.923570 where: bonds (distance) C4'-P energy: -15.937 bonds (distance) P-C4' energy: -19.718 flat angles C4'-P-C4' energy: -31.192 flat angles P-C4'-P energy: -24.734 tors. eta vs tors. theta energy: -42.342 Dist. restrs. and SS energy: 4.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -483.262686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.262686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.489049 (E_RNA) where: Base-Base interactions energy: -340.979 where: short stacking energy: -120.072 Base-Backbone interact. energy: -0.448 local terms energy: -143.062787 where: bonds (distance) C4'-P energy: -30.384 bonds (distance) P-C4' energy: -27.267 flat angles C4'-P-C4' energy: -32.287 flat angles P-C4'-P energy: -21.335 tors. eta vs tors. theta energy: -31.790 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -514.248488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.248488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.669213 (E_RNA) where: Base-Base interactions energy: -391.664 where: short stacking energy: -150.505 Base-Backbone interact. energy: -0.214 local terms energy: -122.791151 where: bonds (distance) C4'-P energy: -19.732 bonds (distance) P-C4' energy: -12.779 flat angles C4'-P-C4' energy: -25.987 flat angles P-C4'-P energy: -24.890 tors. eta vs tors. theta energy: -39.404 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -447.849166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.849166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.040253 (E_RNA) where: Base-Base interactions energy: -318.104 where: short stacking energy: -116.942 Base-Backbone interact. energy: 0.191 local terms energy: -136.127701 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -32.528 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -34.308 Dist. restrs. and SS energy: 6.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -610.327375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.327375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.654105 (E_RNA) where: Base-Base interactions energy: -450.914 where: short stacking energy: -177.592 Base-Backbone interact. energy: -0.007 local terms energy: -159.732648 where: bonds (distance) C4'-P energy: -23.633 bonds (distance) P-C4' energy: -29.233 flat angles C4'-P-C4' energy: -33.238 flat angles P-C4'-P energy: -23.044 tors. eta vs tors. theta energy: -50.585 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -608.386119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.386119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.551048 (E_RNA) where: Base-Base interactions energy: -438.379 where: short stacking energy: -168.605 Base-Backbone interact. energy: -0.001 local terms energy: -170.171107 where: bonds (distance) C4'-P energy: -29.894 bonds (distance) P-C4' energy: -34.547 flat angles C4'-P-C4' energy: -32.993 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -50.421 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -570.710528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.710528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.026415 (E_RNA) where: Base-Base interactions energy: -418.196 where: short stacking energy: -159.103 Base-Backbone interact. energy: -0.750 local terms energy: -152.080771 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -26.293 flat angles C4'-P-C4' energy: -30.177 flat angles P-C4'-P energy: -23.128 tors. eta vs tors. theta energy: -44.704 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -545.648362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.648362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.815370 (E_RNA) where: Base-Base interactions energy: -402.712 where: short stacking energy: -146.266 Base-Backbone interact. energy: 2.126 local terms energy: -145.229557 where: bonds (distance) C4'-P energy: -30.599 bonds (distance) P-C4' energy: -28.440 flat angles C4'-P-C4' energy: -24.426 flat angles P-C4'-P energy: -24.807 tors. eta vs tors. theta energy: -36.958 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -537.123502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.123502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.189055 (E_RNA) where: Base-Base interactions energy: -397.787 where: short stacking energy: -150.591 Base-Backbone interact. energy: 3.336 local terms energy: -142.737411 where: bonds (distance) C4'-P energy: -23.226 bonds (distance) P-C4' energy: -26.973 flat angles C4'-P-C4' energy: -32.597 flat angles P-C4'-P energy: -20.947 tors. eta vs tors. theta energy: -38.995 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -543.511404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.511404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.128308 (E_RNA) where: Base-Base interactions energy: -400.593 where: short stacking energy: -148.547 Base-Backbone interact. energy: -0.516 local terms energy: -143.019547 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -28.813 flat angles C4'-P-C4' energy: -25.374 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -40.100 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -516.981760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.981760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.399035 (E_RNA) where: Base-Base interactions energy: -385.513 where: short stacking energy: -142.065 Base-Backbone interact. energy: 0.049 local terms energy: -131.934441 where: bonds (distance) C4'-P energy: -24.012 bonds (distance) P-C4' energy: -24.337 flat angles C4'-P-C4' energy: -25.718 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: -38.323 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -547.740280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.740280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.962225 (E_RNA) where: Base-Base interactions energy: -409.495 where: short stacking energy: -151.990 Base-Backbone interact. energy: -0.011 local terms energy: -138.515570 where: bonds (distance) C4'-P energy: -20.165 bonds (distance) P-C4' energy: -23.980 flat angles C4'-P-C4' energy: -28.341 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -44.612 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -509.095764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.095764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.413350 (E_RNA) where: Base-Base interactions energy: -380.956 where: short stacking energy: -137.675 Base-Backbone interact. energy: 4.258 local terms energy: -132.714692 where: bonds (distance) C4'-P energy: -28.176 bonds (distance) P-C4' energy: -23.678 flat angles C4'-P-C4' energy: -27.873 flat angles P-C4'-P energy: -15.167 tors. eta vs tors. theta energy: -37.822 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -432.478083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.478083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.033919 (E_RNA) where: Base-Base interactions energy: -330.700 where: short stacking energy: -127.341 Base-Backbone interact. energy: 0.527 local terms energy: -108.860847 where: bonds (distance) C4'-P energy: -19.214 bonds (distance) P-C4' energy: -17.794 flat angles C4'-P-C4' energy: -25.416 flat angles P-C4'-P energy: -17.248 tors. eta vs tors. theta energy: -29.189 Dist. restrs. and SS energy: 6.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -604.865029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.865029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.287264 (E_RNA) where: Base-Base interactions energy: -443.421 where: short stacking energy: -174.494 Base-Backbone interact. energy: -0.293 local terms energy: -161.700190 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -32.760 flat angles P-C4'-P energy: -25.873 tors. eta vs tors. theta energy: -50.432 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -603.587689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.587689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.037367 (E_RNA) where: Base-Base interactions energy: -433.691 where: short stacking energy: -166.281 Base-Backbone interact. energy: -0.000 local terms energy: -170.346263 where: bonds (distance) C4'-P energy: -29.970 bonds (distance) P-C4' energy: -30.275 flat angles C4'-P-C4' energy: -32.301 flat angles P-C4'-P energy: -26.355 tors. eta vs tors. theta energy: -51.444 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -570.003234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.003234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.600101 (E_RNA) where: Base-Base interactions energy: -413.960 where: short stacking energy: -156.210 Base-Backbone interact. energy: -1.123 local terms energy: -155.703159 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -28.837 flat angles C4'-P-C4' energy: -33.369 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -44.941 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -541.630377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.630377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.850501 (E_RNA) where: Base-Base interactions energy: -401.171 where: short stacking energy: -156.095 Base-Backbone interact. energy: 0.309 local terms energy: -140.989374 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -26.994 flat angles C4'-P-C4' energy: -28.565 flat angles P-C4'-P energy: -20.482 tors. eta vs tors. theta energy: -42.680 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -534.595684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.595684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.055281 (E_RNA) where: Base-Base interactions energy: -395.100 where: short stacking energy: -142.369 Base-Backbone interact. energy: -0.473 local terms energy: -139.482403 where: bonds (distance) C4'-P energy: -25.246 bonds (distance) P-C4' energy: -27.110 flat angles C4'-P-C4' energy: -24.780 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: -40.740 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -532.315007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.315007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.215692 (E_RNA) where: Base-Base interactions energy: -401.817 where: short stacking energy: -148.856 Base-Backbone interact. energy: 0.665 local terms energy: -132.063074 where: bonds (distance) C4'-P energy: -19.419 bonds (distance) P-C4' energy: -23.961 flat angles C4'-P-C4' energy: -27.641 flat angles P-C4'-P energy: -19.652 tors. eta vs tors. theta energy: -41.389 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -511.554637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.554637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.827712 (E_RNA) where: Base-Base interactions energy: -378.159 where: short stacking energy: -144.866 Base-Backbone interact. energy: -0.991 local terms energy: -133.677587 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -22.675 flat angles C4'-P-C4' energy: -31.586 flat angles P-C4'-P energy: -20.255 tors. eta vs tors. theta energy: -37.129 Dist. restrs. and SS energy: 1.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -551.527647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.527647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.870165 (E_RNA) where: Base-Base interactions energy: -401.025 where: short stacking energy: -151.169 Base-Backbone interact. energy: -0.002 local terms energy: -150.843144 where: bonds (distance) C4'-P energy: -24.759 bonds (distance) P-C4' energy: -22.898 flat angles C4'-P-C4' energy: -32.240 flat angles P-C4'-P energy: -23.412 tors. eta vs tors. theta energy: -47.534 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -491.419733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.419733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.725821 (E_RNA) where: Base-Base interactions energy: -368.158 where: short stacking energy: -143.550 Base-Backbone interact. energy: 2.095 local terms energy: -126.929073 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -26.438 flat angles C4'-P-C4' energy: -27.932 flat angles P-C4'-P energy: -16.320 tors. eta vs tors. theta energy: -34.513 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -431.483124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.483124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.141202 (E_RNA) where: Base-Base interactions energy: -311.281 where: short stacking energy: -119.975 Base-Backbone interact. energy: -0.871 local terms energy: -125.989754 where: bonds (distance) C4'-P energy: -19.920 bonds (distance) P-C4' energy: -24.350 flat angles C4'-P-C4' energy: -26.976 flat angles P-C4'-P energy: -22.772 tors. eta vs tors. theta energy: -31.973 Dist. restrs. and SS energy: 6.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -621.014910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.014910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.244187 (E_RNA) where: Base-Base interactions energy: -449.594 where: short stacking energy: -174.616 Base-Backbone interact. energy: -0.000 local terms energy: -171.650087 where: bonds (distance) C4'-P energy: -26.995 bonds (distance) P-C4' energy: -31.996 flat angles C4'-P-C4' energy: -34.055 flat angles P-C4'-P energy: -26.435 tors. eta vs tors. theta energy: -52.170 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -603.460199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.460199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.590282 (E_RNA) where: Base-Base interactions energy: -441.593 where: short stacking energy: -169.725 Base-Backbone interact. energy: -0.008 local terms energy: -161.989113 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -31.724 flat angles C4'-P-C4' energy: -32.834 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -49.948 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -581.439828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.439828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.933475 (E_RNA) where: Base-Base interactions energy: -422.997 where: short stacking energy: -163.400 Base-Backbone interact. energy: -1.083 local terms energy: -157.854032 where: bonds (distance) C4'-P energy: -26.548 bonds (distance) P-C4' energy: -25.303 flat angles C4'-P-C4' energy: -33.151 flat angles P-C4'-P energy: -25.784 tors. eta vs tors. theta energy: -47.069 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -551.173555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.173555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.447181 (E_RNA) where: Base-Base interactions energy: -408.780 where: short stacking energy: -151.491 Base-Backbone interact. energy: 1.390 local terms energy: -144.057400 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -22.489 flat angles C4'-P-C4' energy: -30.007 flat angles P-C4'-P energy: -23.199 tors. eta vs tors. theta energy: -41.892 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -548.630414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.630414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.454757 (E_RNA) where: Base-Base interactions energy: -413.383 where: short stacking energy: -161.391 Base-Backbone interact. energy: -0.515 local terms energy: -135.556738 where: bonds (distance) C4'-P energy: -25.739 bonds (distance) P-C4' energy: -20.154 flat angles C4'-P-C4' energy: -28.713 flat angles P-C4'-P energy: -23.330 tors. eta vs tors. theta energy: -37.620 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -523.265314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.265314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.458211 (E_RNA) where: Base-Base interactions energy: -399.836 where: short stacking energy: -146.544 Base-Backbone interact. energy: 1.073 local terms energy: -125.695054 where: bonds (distance) C4'-P energy: -18.071 bonds (distance) P-C4' energy: -20.592 flat angles C4'-P-C4' energy: -28.518 flat angles P-C4'-P energy: -17.974 tors. eta vs tors. theta energy: -40.540 Dist. restrs. and SS energy: 1.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -587.278346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.278346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.676796 (E_RNA) where: Base-Base interactions energy: -423.573 where: short stacking energy: -163.440 Base-Backbone interact. energy: -0.001 local terms energy: -164.118390 where: bonds (distance) C4'-P energy: -33.580 bonds (distance) P-C4' energy: -25.997 flat angles C4'-P-C4' energy: -32.960 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -47.989 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -506.439858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.439858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.614228 (E_RNA) where: Base-Base interactions energy: -369.007 where: short stacking energy: -142.042 Base-Backbone interact. energy: 0.203 local terms energy: -139.810221 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -28.753 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -14.897 tors. eta vs tors. theta energy: -40.882 Dist. restrs. and SS energy: 2.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -443.931138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.931138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.319264 (E_RNA) where: Base-Base interactions energy: -333.804 where: short stacking energy: -115.890 Base-Backbone interact. energy: 1.912 local terms energy: -117.426532 where: bonds (distance) C4'-P energy: -17.283 bonds (distance) P-C4' energy: -22.184 flat angles C4'-P-C4' energy: -26.238 flat angles P-C4'-P energy: -20.252 tors. eta vs tors. theta energy: -31.468 Dist. restrs. and SS energy: 5.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -470.824251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.824251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.642456 (E_RNA) where: Base-Base interactions energy: -360.532 where: short stacking energy: -130.806 Base-Backbone interact. energy: 2.842 local terms energy: -114.952518 where: bonds (distance) C4'-P energy: -21.266 bonds (distance) P-C4' energy: -16.641 flat angles C4'-P-C4' energy: -22.062 flat angles P-C4'-P energy: -18.695 tors. eta vs tors. theta energy: -36.288 Dist. restrs. and SS energy: 1.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -612.829433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.829433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.878328 (E_RNA) where: Base-Base interactions energy: -447.465 where: short stacking energy: -168.952 Base-Backbone interact. energy: -0.000 local terms energy: -165.413033 where: bonds (distance) C4'-P energy: -32.182 bonds (distance) P-C4' energy: -30.945 flat angles C4'-P-C4' energy: -31.328 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -49.420 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -605.290328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.290328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.329592 (E_RNA) where: Base-Base interactions energy: -443.392 where: short stacking energy: -175.662 Base-Backbone interact. energy: -0.002 local terms energy: -161.935704 where: bonds (distance) C4'-P energy: -23.911 bonds (distance) P-C4' energy: -24.381 flat angles C4'-P-C4' energy: -34.039 flat angles P-C4'-P energy: -26.868 tors. eta vs tors. theta energy: -52.737 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -583.853976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.853976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.162269 (E_RNA) where: Base-Base interactions energy: -425.554 where: short stacking energy: -164.212 Base-Backbone interact. energy: -0.412 local terms energy: -158.399908 where: bonds (distance) C4'-P energy: -27.782 bonds (distance) P-C4' energy: -28.338 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: -48.916 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -537.478877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.478877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.564938 (E_RNA) where: Base-Base interactions energy: -394.981 where: short stacking energy: -141.828 Base-Backbone interact. energy: -0.225 local terms energy: -142.358680 where: bonds (distance) C4'-P energy: -23.219 bonds (distance) P-C4' energy: -24.192 flat angles C4'-P-C4' energy: -29.121 flat angles P-C4'-P energy: -26.776 tors. eta vs tors. theta energy: -39.052 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -540.417508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.417508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.968461 (E_RNA) where: Base-Base interactions energy: -394.442 where: short stacking energy: -145.858 Base-Backbone interact. energy: 0.505 local terms energy: -147.031980 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -26.277 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -19.622 tors. eta vs tors. theta energy: -42.578 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -576.071677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.071677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.399429 (E_RNA) where: Base-Base interactions energy: -433.235 where: short stacking energy: -167.842 Base-Backbone interact. energy: 1.095 local terms energy: -144.476254 where: bonds (distance) C4'-P energy: -19.078 bonds (distance) P-C4' energy: -21.925 flat angles C4'-P-C4' energy: -30.373 flat angles P-C4'-P energy: -26.018 tors. eta vs tors. theta energy: -47.081 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -514.116921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.116921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.411798 (E_RNA) where: Base-Base interactions energy: -387.430 where: short stacking energy: -140.546 Base-Backbone interact. energy: 2.567 local terms energy: -129.548452 where: bonds (distance) C4'-P energy: -19.820 bonds (distance) P-C4' energy: -15.180 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -41.002 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -499.755972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.755972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.640624 (E_RNA) where: Base-Base interactions energy: -383.440 where: short stacking energy: -142.291 Base-Backbone interact. energy: 0.832 local terms energy: -118.032279 where: bonds (distance) C4'-P energy: -12.422 bonds (distance) P-C4' energy: -27.337 flat angles C4'-P-C4' energy: -27.393 flat angles P-C4'-P energy: -13.935 tors. eta vs tors. theta energy: -36.944 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -425.990984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.990984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.622253 (E_RNA) where: Base-Base interactions energy: -324.834 where: short stacking energy: -126.835 Base-Backbone interact. energy: 2.471 local terms energy: -116.259278 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -18.195 flat angles C4'-P-C4' energy: -30.773 flat angles P-C4'-P energy: -15.284 tors. eta vs tors. theta energy: -29.200 Dist. restrs. and SS energy: 12.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -475.646577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.646577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.722287 (E_RNA) where: Base-Base interactions energy: -349.632 where: short stacking energy: -125.978 Base-Backbone interact. energy: -0.820 local terms energy: -126.270743 where: bonds (distance) C4'-P energy: -21.368 bonds (distance) P-C4' energy: -25.084 flat angles C4'-P-C4' energy: -28.175 flat angles P-C4'-P energy: -14.251 tors. eta vs tors. theta energy: -37.392 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -616.183634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.183634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.355926 (E_RNA) where: Base-Base interactions energy: -446.534 where: short stacking energy: -174.240 Base-Backbone interact. energy: -0.000 local terms energy: -169.821211 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -30.646 flat angles C4'-P-C4' energy: -33.020 flat angles P-C4'-P energy: -28.315 tors. eta vs tors. theta energy: -51.477 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -600.842202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.842202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.340171 (E_RNA) where: Base-Base interactions energy: -428.659 where: short stacking energy: -161.019 Base-Backbone interact. energy: -0.412 local terms energy: -172.269378 where: bonds (distance) C4'-P energy: -31.831 bonds (distance) P-C4' energy: -32.039 flat angles C4'-P-C4' energy: -36.257 flat angles P-C4'-P energy: -22.306 tors. eta vs tors. theta energy: -49.835 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -554.946460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.946460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.139170 (E_RNA) where: Base-Base interactions energy: -418.871 where: short stacking energy: -154.096 Base-Backbone interact. energy: 1.380 local terms energy: -137.648685 where: bonds (distance) C4'-P energy: -21.248 bonds (distance) P-C4' energy: -26.885 flat angles C4'-P-C4' energy: -30.800 flat angles P-C4'-P energy: -19.038 tors. eta vs tors. theta energy: -39.678 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -576.038095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.038095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.165752 (E_RNA) where: Base-Base interactions energy: -414.843 where: short stacking energy: -154.885 Base-Backbone interact. energy: -1.212 local terms energy: -160.110905 where: bonds (distance) C4'-P energy: -29.900 bonds (distance) P-C4' energy: -26.828 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -26.815 tors. eta vs tors. theta energy: -46.123 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -573.696990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.696990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.869707 (E_RNA) where: Base-Base interactions energy: -427.444 where: short stacking energy: -161.382 Base-Backbone interact. energy: -0.005 local terms energy: -146.888052 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -25.565 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -19.557 tors. eta vs tors. theta energy: -48.655 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.468 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -534.011969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.011969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.390942 (E_RNA) where: Base-Base interactions energy: -391.935 where: short stacking energy: -140.414 Base-Backbone interact. energy: 1.931 local terms energy: -144.386933 where: bonds (distance) C4'-P energy: -29.315 bonds (distance) P-C4' energy: -23.694 flat angles C4'-P-C4' energy: -27.895 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -42.064 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -526.804707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.804707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.344418 (E_RNA) where: Base-Base interactions energy: -388.974 where: short stacking energy: -143.907 Base-Backbone interact. energy: 4.812 local terms energy: -143.182677 where: bonds (distance) C4'-P energy: -24.886 bonds (distance) P-C4' energy: -26.994 flat angles C4'-P-C4' energy: -32.636 flat angles P-C4'-P energy: -17.297 tors. eta vs tors. theta energy: -41.370 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -504.506173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.506173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.122188 (E_RNA) where: Base-Base interactions energy: -380.278 where: short stacking energy: -146.925 Base-Backbone interact. energy: -1.212 local terms energy: -127.631708 where: bonds (distance) C4'-P energy: -30.183 bonds (distance) P-C4' energy: -14.740 flat angles C4'-P-C4' energy: -21.897 flat angles P-C4'-P energy: -22.348 tors. eta vs tors. theta energy: -38.463 Dist. restrs. and SS energy: 4.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -498.073392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.073392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.201566 (E_RNA) where: Base-Base interactions energy: -367.798 where: short stacking energy: -136.119 Base-Backbone interact. energy: 0.480 local terms energy: -134.883325 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -27.017 flat angles P-C4'-P energy: -18.168 tors. eta vs tors. theta energy: -38.555 Dist. restrs. and SS energy: 4.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -418.687458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.687458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.139848 (E_RNA) where: Base-Base interactions energy: -325.167 where: short stacking energy: -111.388 Base-Backbone interact. energy: 1.889 local terms energy: -99.861654 where: bonds (distance) C4'-P energy: -23.654 bonds (distance) P-C4' energy: -17.397 flat angles C4'-P-C4' energy: -20.389 flat angles P-C4'-P energy: -9.780 tors. eta vs tors. theta energy: -28.642 Dist. restrs. and SS energy: 4.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -609.452747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.452747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.477718 (E_RNA) where: Base-Base interactions energy: -444.408 where: short stacking energy: -173.652 Base-Backbone interact. energy: -0.001 local terms energy: -165.068780 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -25.857 flat angles C4'-P-C4' energy: -36.194 flat angles P-C4'-P energy: -28.737 tors. eta vs tors. theta energy: -51.465 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -607.539445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.539445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.674821 (E_RNA) where: Base-Base interactions energy: -442.814 where: short stacking energy: -170.416 Base-Backbone interact. energy: -0.004 local terms energy: -164.856656 where: bonds (distance) C4'-P energy: -27.978 bonds (distance) P-C4' energy: -31.836 flat angles C4'-P-C4' energy: -29.731 flat angles P-C4'-P energy: -24.234 tors. eta vs tors. theta energy: -51.078 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -555.041055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.041055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.338757 (E_RNA) where: Base-Base interactions energy: -414.959 where: short stacking energy: -156.514 Base-Backbone interact. energy: 0.126 local terms energy: -140.505811 where: bonds (distance) C4'-P energy: -17.090 bonds (distance) P-C4' energy: -22.970 flat angles C4'-P-C4' energy: -34.177 flat angles P-C4'-P energy: -22.021 tors. eta vs tors. theta energy: -44.248 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -588.463534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.463534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.567971 (E_RNA) where: Base-Base interactions energy: -433.887 where: short stacking energy: -171.473 Base-Backbone interact. energy: -0.003 local terms energy: -154.677880 where: bonds (distance) C4'-P energy: -22.824 bonds (distance) P-C4' energy: -29.286 flat angles C4'-P-C4' energy: -30.253 flat angles P-C4'-P energy: -21.603 tors. eta vs tors. theta energy: -50.712 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -565.901322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.901322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.069790 (E_RNA) where: Base-Base interactions energy: -414.958 where: short stacking energy: -159.292 Base-Backbone interact. energy: -0.476 local terms energy: -150.635367 where: bonds (distance) C4'-P energy: -17.630 bonds (distance) P-C4' energy: -31.181 flat angles C4'-P-C4' energy: -30.997 flat angles P-C4'-P energy: -26.267 tors. eta vs tors. theta energy: -44.561 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -535.343859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.343859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.318561 (E_RNA) where: Base-Base interactions energy: -393.519 where: short stacking energy: -148.812 Base-Backbone interact. energy: 4.481 local terms energy: -148.281262 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -32.519 flat angles P-C4'-P energy: -20.833 tors. eta vs tors. theta energy: -41.681 Dist. restrs. and SS energy: 1.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -526.298378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.298378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.526904 (E_RNA) where: Base-Base interactions energy: -397.385 where: short stacking energy: -145.287 Base-Backbone interact. energy: 12.803 local terms energy: -141.944676 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: -41.254 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -510.156756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.156756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.089131 (E_RNA) where: Base-Base interactions energy: -378.752 where: short stacking energy: -138.835 Base-Backbone interact. energy: -0.674 local terms energy: -131.663031 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -25.000 flat angles C4'-P-C4' energy: -24.335 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -37.460 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -500.703709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.703709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.635248 (E_RNA) where: Base-Base interactions energy: -359.801 where: short stacking energy: -135.303 Base-Backbone interact. energy: 2.126 local terms energy: -143.960213 where: bonds (distance) C4'-P energy: -23.003 bonds (distance) P-C4' energy: -29.638 flat angles C4'-P-C4' energy: -28.428 flat angles P-C4'-P energy: -23.351 tors. eta vs tors. theta energy: -39.540 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -396.241242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.241242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.362976 (E_RNA) where: Base-Base interactions energy: -284.485 where: short stacking energy: -105.293 Base-Backbone interact. energy: 0.439 local terms energy: -118.317251 where: bonds (distance) C4'-P energy: -21.863 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -23.272 flat angles P-C4'-P energy: -16.302 tors. eta vs tors. theta energy: -27.971 Dist. restrs. and SS energy: 6.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -611.347994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.347994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.580730 (E_RNA) where: Base-Base interactions energy: -435.524 where: short stacking energy: -167.514 Base-Backbone interact. energy: -0.000 local terms energy: -176.190137 where: bonds (distance) C4'-P energy: -31.989 bonds (distance) P-C4' energy: -32.744 flat angles C4'-P-C4' energy: -34.209 flat angles P-C4'-P energy: -25.534 tors. eta vs tors. theta energy: -51.713 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -612.091321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.091321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.608660 (E_RNA) where: Base-Base interactions energy: -439.462 where: short stacking energy: -175.596 Base-Backbone interact. energy: -0.887 local terms energy: -172.258911 where: bonds (distance) C4'-P energy: -31.546 bonds (distance) P-C4' energy: -34.316 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -25.134 tors. eta vs tors. theta energy: -50.231 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -594.433661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.433661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.620588 (E_RNA) where: Base-Base interactions energy: -432.533 where: short stacking energy: -170.227 Base-Backbone interact. energy: -0.002 local terms energy: -162.665844 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -33.456 flat angles C4'-P-C4' energy: -33.155 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -50.521 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.580 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -549.630239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.630239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.161014 (E_RNA) where: Base-Base interactions energy: -400.131 where: short stacking energy: -148.244 Base-Backbone interact. energy: -0.482 local terms energy: -149.547666 where: bonds (distance) C4'-P energy: -21.542 bonds (distance) P-C4' energy: -32.612 flat angles C4'-P-C4' energy: -31.141 flat angles P-C4'-P energy: -22.502 tors. eta vs tors. theta energy: -41.751 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -546.254490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.254490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.511500 (E_RNA) where: Base-Base interactions energy: -420.647 where: short stacking energy: -157.150 Base-Backbone interact. energy: 6.912 local terms energy: -132.776665 where: bonds (distance) C4'-P energy: -24.080 bonds (distance) P-C4' energy: -18.059 flat angles C4'-P-C4' energy: -27.865 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -40.238 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -546.758496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.758496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.298726 (E_RNA) where: Base-Base interactions energy: -412.802 where: short stacking energy: -151.678 Base-Backbone interact. energy: -0.440 local terms energy: -134.057180 where: bonds (distance) C4'-P energy: -25.420 bonds (distance) P-C4' energy: -20.556 flat angles C4'-P-C4' energy: -29.765 flat angles P-C4'-P energy: -14.748 tors. eta vs tors. theta energy: -43.568 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -528.071255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.071255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.594226 (E_RNA) where: Base-Base interactions energy: -401.374 where: short stacking energy: -150.640 Base-Backbone interact. energy: 0.861 local terms energy: -128.081152 where: bonds (distance) C4'-P energy: -14.827 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -31.612 flat angles P-C4'-P energy: -12.830 tors. eta vs tors. theta energy: -40.357 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -503.851280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.851280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.608271 (E_RNA) where: Base-Base interactions energy: -390.234 where: short stacking energy: -146.834 Base-Backbone interact. energy: 8.310 local terms energy: -122.683955 where: bonds (distance) C4'-P energy: -23.185 bonds (distance) P-C4' energy: -24.108 flat angles C4'-P-C4' energy: -24.699 flat angles P-C4'-P energy: -12.774 tors. eta vs tors. theta energy: -37.918 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -507.951871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.951871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.979365 (E_RNA) where: Base-Base interactions energy: -372.790 where: short stacking energy: -139.360 Base-Backbone interact. energy: -0.313 local terms energy: -136.875845 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -21.883 flat angles C4'-P-C4' energy: -29.653 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -37.994 Dist. restrs. and SS energy: 2.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -409.305080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.305080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.542132 (E_RNA) where: Base-Base interactions energy: -299.487 where: short stacking energy: -110.036 Base-Backbone interact. energy: -1.083 local terms energy: -120.972395 where: bonds (distance) C4'-P energy: -16.783 bonds (distance) P-C4' energy: -30.910 flat angles C4'-P-C4' energy: -29.966 flat angles P-C4'-P energy: -18.232 tors. eta vs tors. theta energy: -25.082 Dist. restrs. and SS energy: 12.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -607.321648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.321648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.486243 (E_RNA) where: Base-Base interactions energy: -441.101 where: short stacking energy: -170.188 Base-Backbone interact. energy: -0.001 local terms energy: -167.131286 where: bonds (distance) C4'-P energy: -30.667 bonds (distance) P-C4' energy: -30.211 flat angles C4'-P-C4' energy: -31.354 flat angles P-C4'-P energy: -26.408 tors. eta vs tors. theta energy: -48.491 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.747 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -602.879909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.879909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.980084 (E_RNA) where: Base-Base interactions energy: -442.127 where: short stacking energy: -174.456 Base-Backbone interact. energy: -0.002 local terms energy: -160.850547 where: bonds (distance) C4'-P energy: -28.601 bonds (distance) P-C4' energy: -26.771 flat angles C4'-P-C4' energy: -31.599 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -50.440 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -608.121274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.121274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.452357 (E_RNA) where: Base-Base interactions energy: -441.269 where: short stacking energy: -172.391 Base-Backbone interact. energy: -0.000 local terms energy: -167.182732 where: bonds (distance) C4'-P energy: -31.306 bonds (distance) P-C4' energy: -29.060 flat angles C4'-P-C4' energy: -31.749 flat angles P-C4'-P energy: -25.311 tors. eta vs tors. theta energy: -49.756 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -550.347362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.347362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.589558 (E_RNA) where: Base-Base interactions energy: -405.395 where: short stacking energy: -151.779 Base-Backbone interact. energy: 0.827 local terms energy: -146.021136 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -26.142 flat angles C4'-P-C4' energy: -29.310 flat angles P-C4'-P energy: -25.024 tors. eta vs tors. theta energy: -42.142 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -551.148660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.148660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.458215 (E_RNA) where: Base-Base interactions energy: -411.483 where: short stacking energy: -148.713 Base-Backbone interact. energy: -0.524 local terms energy: -139.451111 where: bonds (distance) C4'-P energy: -28.747 bonds (distance) P-C4' energy: -22.372 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -14.293 tors. eta vs tors. theta energy: -42.659 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -559.775558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.775558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.157620 (E_RNA) where: Base-Base interactions energy: -407.988 where: short stacking energy: -154.281 Base-Backbone interact. energy: -0.298 local terms energy: -151.872050 where: bonds (distance) C4'-P energy: -27.780 bonds (distance) P-C4' energy: -27.381 flat angles C4'-P-C4' energy: -29.923 flat angles P-C4'-P energy: -21.651 tors. eta vs tors. theta energy: -45.137 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -530.775648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.775648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.519630 (E_RNA) where: Base-Base interactions energy: -391.218 where: short stacking energy: -149.535 Base-Backbone interact. energy: 0.982 local terms energy: -141.283188 where: bonds (distance) C4'-P energy: -19.270 bonds (distance) P-C4' energy: -27.165 flat angles C4'-P-C4' energy: -31.156 flat angles P-C4'-P energy: -19.211 tors. eta vs tors. theta energy: -44.481 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -501.471466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.471466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.414944 (E_RNA) where: Base-Base interactions energy: -371.804 where: short stacking energy: -138.548 Base-Backbone interact. energy: 6.450 local terms energy: -137.060714 where: bonds (distance) C4'-P energy: -26.108 bonds (distance) P-C4' energy: -26.813 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -18.992 tors. eta vs tors. theta energy: -34.673 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -497.418846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.418846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.931681 (E_RNA) where: Base-Base interactions energy: -373.143 where: short stacking energy: -138.441 Base-Backbone interact. energy: 7.505 local terms energy: -134.293660 where: bonds (distance) C4'-P energy: -24.519 bonds (distance) P-C4' energy: -24.112 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: -34.174 Dist. restrs. and SS energy: 2.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -388.313145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.313145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.162268 (E_RNA) where: Base-Base interactions energy: -286.371 where: short stacking energy: -119.496 Base-Backbone interact. energy: 0.082 local terms energy: -114.872794 where: bonds (distance) C4'-P energy: -17.504 bonds (distance) P-C4' energy: -24.208 flat angles C4'-P-C4' energy: -21.377 flat angles P-C4'-P energy: -19.102 tors. eta vs tors. theta energy: -32.681 Dist. restrs. and SS energy: 12.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -605.841190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.841190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.976201 (E_RNA) where: Base-Base interactions energy: -443.330 where: short stacking energy: -170.393 Base-Backbone interact. energy: -0.001 local terms energy: -163.535429 where: bonds (distance) C4'-P energy: -26.199 bonds (distance) P-C4' energy: -27.496 flat angles C4'-P-C4' energy: -35.413 flat angles P-C4'-P energy: -24.920 tors. eta vs tors. theta energy: -49.506 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.890 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -601.625696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.625696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.770448 (E_RNA) where: Base-Base interactions energy: -435.988 where: short stacking energy: -169.251 Base-Backbone interact. energy: -0.002 local terms energy: -165.833923 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -28.313 flat angles C4'-P-C4' energy: -34.139 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -51.859 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -599.706972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.706972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.158716 (E_RNA) where: Base-Base interactions energy: -433.633 where: short stacking energy: -166.384 Base-Backbone interact. energy: -0.001 local terms energy: -166.639612 where: bonds (distance) C4'-P energy: -23.703 bonds (distance) P-C4' energy: -32.291 flat angles C4'-P-C4' energy: -32.714 flat angles P-C4'-P energy: -26.774 tors. eta vs tors. theta energy: -51.158 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -548.068387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.068387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.190236 (E_RNA) where: Base-Base interactions energy: -405.776 where: short stacking energy: -151.300 Base-Backbone interact. energy: 3.560 local terms energy: -145.974234 where: bonds (distance) C4'-P energy: -29.558 bonds (distance) P-C4' energy: -25.204 flat angles C4'-P-C4' energy: -28.766 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: -40.167 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -564.335134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.335134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.507310 (E_RNA) where: Base-Base interactions energy: -420.503 where: short stacking energy: -160.854 Base-Backbone interact. energy: -0.483 local terms energy: -143.520489 where: bonds (distance) C4'-P energy: -26.936 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -28.074 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -45.118 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -547.322889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.322889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.811387 (E_RNA) where: Base-Base interactions energy: -406.228 where: short stacking energy: -159.443 Base-Backbone interact. energy: -0.314 local terms energy: -141.269403 where: bonds (distance) C4'-P energy: -15.764 bonds (distance) P-C4' energy: -29.462 flat angles C4'-P-C4' energy: -33.792 flat angles P-C4'-P energy: -20.369 tors. eta vs tors. theta energy: -41.882 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -503.646341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.646341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.906946 (E_RNA) where: Base-Base interactions energy: -369.216 where: short stacking energy: -137.757 Base-Backbone interact. energy: 2.286 local terms energy: -138.977836 where: bonds (distance) C4'-P energy: -21.636 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -33.166 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -38.485 Dist. restrs. and SS energy: 2.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -514.823747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.823747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.840082 (E_RNA) where: Base-Base interactions energy: -382.601 where: short stacking energy: -150.888 Base-Backbone interact. energy: -1.407 local terms energy: -131.831933 where: bonds (distance) C4'-P energy: -21.105 bonds (distance) P-C4' energy: -21.363 flat angles C4'-P-C4' energy: -30.636 flat angles P-C4'-P energy: -16.824 tors. eta vs tors. theta energy: -41.904 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -506.839246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.839246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.416266 (E_RNA) where: Base-Base interactions energy: -383.596 where: short stacking energy: -133.991 Base-Backbone interact. energy: 0.141 local terms energy: -123.960847 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -26.793 flat angles C4'-P-C4' energy: -20.458 flat angles P-C4'-P energy: -16.074 tors. eta vs tors. theta energy: -36.127 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -375.141778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.141778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.846367 (E_RNA) where: Base-Base interactions energy: -273.993 where: short stacking energy: -113.669 Base-Backbone interact. energy: 0.785 local terms energy: -114.637863 where: bonds (distance) C4'-P energy: -25.433 bonds (distance) P-C4' energy: -17.782 flat angles C4'-P-C4' energy: -24.187 flat angles P-C4'-P energy: -16.428 tors. eta vs tors. theta energy: -30.808 Dist. restrs. and SS energy: 12.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -605.421108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.421108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.541078 (E_RNA) where: Base-Base interactions energy: -442.885 where: short stacking energy: -173.263 Base-Backbone interact. energy: -0.001 local terms energy: -163.481146 where: bonds (distance) C4'-P energy: -25.516 bonds (distance) P-C4' energy: -25.665 flat angles C4'-P-C4' energy: -33.785 flat angles P-C4'-P energy: -27.209 tors. eta vs tors. theta energy: -51.306 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.826 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -598.122647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.122647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.408649 (E_RNA) where: Base-Base interactions energy: -434.836 where: short stacking energy: -169.159 Base-Backbone interact. energy: -0.001 local terms energy: -163.571221 where: bonds (distance) C4'-P energy: -25.728 bonds (distance) P-C4' energy: -30.824 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -24.820 tors. eta vs tors. theta energy: -50.649 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -602.410248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.410248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.488530 (E_RNA) where: Base-Base interactions energy: -441.302 where: short stacking energy: -169.308 Base-Backbone interact. energy: -0.000 local terms energy: -161.185767 where: bonds (distance) C4'-P energy: -29.475 bonds (distance) P-C4' energy: -27.555 flat angles C4'-P-C4' energy: -32.897 flat angles P-C4'-P energy: -20.193 tors. eta vs tors. theta energy: -51.065 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -574.377797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.377797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.762974 (E_RNA) where: Base-Base interactions energy: -427.765 where: short stacking energy: -164.595 Base-Backbone interact. energy: -0.153 local terms energy: -146.845425 where: bonds (distance) C4'-P energy: -19.282 bonds (distance) P-C4' energy: -28.582 flat angles C4'-P-C4' energy: -30.404 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -45.380 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -541.221160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.221160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.467913 (E_RNA) where: Base-Base interactions energy: -405.693 where: short stacking energy: -152.286 Base-Backbone interact. energy: 2.038 local terms energy: -137.812719 where: bonds (distance) C4'-P energy: -20.984 bonds (distance) P-C4' energy: -29.859 flat angles C4'-P-C4' energy: -28.865 flat angles P-C4'-P energy: -17.485 tors. eta vs tors. theta energy: -40.620 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -546.411407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.411407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.729595 (E_RNA) where: Base-Base interactions energy: -404.064 where: short stacking energy: -153.654 Base-Backbone interact. energy: -0.714 local terms energy: -141.951064 where: bonds (distance) C4'-P energy: -26.799 bonds (distance) P-C4' energy: -19.846 flat angles C4'-P-C4' energy: -31.193 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -43.488 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -514.543297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.543297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.850961 (E_RNA) where: Base-Base interactions energy: -389.504 where: short stacking energy: -137.130 Base-Backbone interact. energy: 0.030 local terms energy: -125.376970 where: bonds (distance) C4'-P energy: -17.863 bonds (distance) P-C4' energy: -22.726 flat angles C4'-P-C4' energy: -28.316 flat angles P-C4'-P energy: -20.577 tors. eta vs tors. theta energy: -35.895 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -505.065844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.065844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.150006 (E_RNA) where: Base-Base interactions energy: -369.383 where: short stacking energy: -137.563 Base-Backbone interact. energy: 0.670 local terms energy: -138.436146 where: bonds (distance) C4'-P energy: -30.151 bonds (distance) P-C4' energy: -24.670 flat angles C4'-P-C4' energy: -28.618 flat angles P-C4'-P energy: -18.010 tors. eta vs tors. theta energy: -36.987 Dist. restrs. and SS energy: 2.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -499.913820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.913820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.090093 (E_RNA) where: Base-Base interactions energy: -372.884 where: short stacking energy: -136.147 Base-Backbone interact. energy: 1.211 local terms energy: -129.417072 where: bonds (distance) C4'-P energy: -19.818 bonds (distance) P-C4' energy: -20.850 flat angles C4'-P-C4' energy: -32.018 flat angles P-C4'-P energy: -14.957 tors. eta vs tors. theta energy: -41.774 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -369.369776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.369776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.606822 (E_RNA) where: Base-Base interactions energy: -275.708 where: short stacking energy: -100.298 Base-Backbone interact. energy: -1.096 local terms energy: -103.175744 where: bonds (distance) C4'-P energy: -21.313 bonds (distance) P-C4' energy: -21.085 flat angles C4'-P-C4' energy: -22.937 flat angles P-C4'-P energy: -15.673 tors. eta vs tors. theta energy: -22.168 Dist. restrs. and SS energy: 10.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -609.985076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.985076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.096665 (E_RNA) where: Base-Base interactions energy: -451.560 where: short stacking energy: -176.390 Base-Backbone interact. energy: 0.278 local terms energy: -159.843168 where: bonds (distance) C4'-P energy: -24.863 bonds (distance) P-C4' energy: -29.683 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -23.664 tors. eta vs tors. theta energy: -50.971 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.028 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -606.135100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.135100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.198753 (E_RNA) where: Base-Base interactions energy: -450.619 where: short stacking energy: -177.846 Base-Backbone interact. energy: -0.005 local terms energy: -155.574581 where: bonds (distance) C4'-P energy: -21.886 bonds (distance) P-C4' energy: -27.653 flat angles C4'-P-C4' energy: -30.057 flat angles P-C4'-P energy: -25.049 tors. eta vs tors. theta energy: -50.931 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -578.775832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.775832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.875141 (E_RNA) where: Base-Base interactions energy: -422.412 where: short stacking energy: -157.808 Base-Backbone interact. energy: -1.404 local terms energy: -155.058731 where: bonds (distance) C4'-P energy: -26.580 bonds (distance) P-C4' energy: -27.737 flat angles C4'-P-C4' energy: -30.203 flat angles P-C4'-P energy: -24.486 tors. eta vs tors. theta energy: -46.052 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -593.794706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.794706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.028995 (E_RNA) where: Base-Base interactions energy: -439.890 where: short stacking energy: -175.473 Base-Backbone interact. energy: -0.001 local terms energy: -154.137383 where: bonds (distance) C4'-P energy: -23.976 bonds (distance) P-C4' energy: -18.704 flat angles C4'-P-C4' energy: -36.456 flat angles P-C4'-P energy: -25.765 tors. eta vs tors. theta energy: -49.236 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -535.629742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.629742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.816304 (E_RNA) where: Base-Base interactions energy: -407.260 where: short stacking energy: -147.818 Base-Backbone interact. energy: 3.785 local terms energy: -132.341529 where: bonds (distance) C4'-P energy: -15.559 bonds (distance) P-C4' energy: -23.736 flat angles C4'-P-C4' energy: -32.563 flat angles P-C4'-P energy: -20.378 tors. eta vs tors. theta energy: -40.106 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -519.729053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.729053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.257638 (E_RNA) where: Base-Base interactions energy: -385.199 where: short stacking energy: -140.868 Base-Backbone interact. energy: 0.604 local terms energy: -135.663090 where: bonds (distance) C4'-P energy: -21.152 bonds (distance) P-C4' energy: -18.342 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -25.657 tors. eta vs tors. theta energy: -39.931 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -515.002975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.002975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.277225 (E_RNA) where: Base-Base interactions energy: -399.817 where: short stacking energy: -148.759 Base-Backbone interact. energy: 0.875 local terms energy: -116.335649 where: bonds (distance) C4'-P energy: -26.197 bonds (distance) P-C4' energy: -21.743 flat angles C4'-P-C4' energy: -19.642 flat angles P-C4'-P energy: -10.229 tors. eta vs tors. theta energy: -38.525 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -511.416301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.416301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.798704 (E_RNA) where: Base-Base interactions energy: -385.842 where: short stacking energy: -138.271 Base-Backbone interact. energy: -0.381 local terms energy: -125.575449 where: bonds (distance) C4'-P energy: -21.790 bonds (distance) P-C4' energy: -26.213 flat angles C4'-P-C4' energy: -27.770 flat angles P-C4'-P energy: -13.379 tors. eta vs tors. theta energy: -36.423 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -520.392097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.392097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.983188 (E_RNA) where: Base-Base interactions energy: -387.153 where: short stacking energy: -145.574 Base-Backbone interact. energy: -0.571 local terms energy: -133.259834 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -24.280 flat angles C4'-P-C4' energy: -26.096 flat angles P-C4'-P energy: -18.453 tors. eta vs tors. theta energy: -39.707 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -379.915552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.915552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.959931 (E_RNA) where: Base-Base interactions energy: -282.388 where: short stacking energy: -108.539 Base-Backbone interact. energy: 1.352 local terms energy: -110.923942 where: bonds (distance) C4'-P energy: -20.476 bonds (distance) P-C4' energy: -24.076 flat angles C4'-P-C4' energy: -22.663 flat angles P-C4'-P energy: -20.305 tors. eta vs tors. theta energy: -23.404 Dist. restrs. and SS energy: 12.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -610.704006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.704006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.946315 (E_RNA) where: Base-Base interactions energy: -451.502 where: short stacking energy: -174.515 Base-Backbone interact. energy: -0.003 local terms energy: -159.807104 where: bonds (distance) C4'-P energy: -26.818 bonds (distance) P-C4' energy: -28.252 flat angles C4'-P-C4' energy: -30.383 flat angles P-C4'-P energy: -24.256 tors. eta vs tors. theta energy: -50.098 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -586.792919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.792919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.902515 (E_RNA) where: Base-Base interactions energy: -433.548 where: short stacking energy: -162.879 Base-Backbone interact. energy: -1.097 local terms energy: -152.258133 where: bonds (distance) C4'-P energy: -28.228 bonds (distance) P-C4' energy: -28.292 flat angles C4'-P-C4' energy: -26.365 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -46.936 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -596.259339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.259339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.644323 (E_RNA) where: Base-Base interactions energy: -439.853 where: short stacking energy: -172.909 Base-Backbone interact. energy: -0.001 local terms energy: -156.790534 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -21.707 flat angles C4'-P-C4' energy: -32.458 flat angles P-C4'-P energy: -28.096 tors. eta vs tors. theta energy: -52.763 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -591.601434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.601434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.773717 (E_RNA) where: Base-Base interactions energy: -437.457 where: short stacking energy: -172.674 Base-Backbone interact. energy: -0.001 local terms energy: -154.315367 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -26.877 flat angles C4'-P-C4' energy: -30.038 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -50.116 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -542.433778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.433778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.083944 (E_RNA) where: Base-Base interactions energy: -403.501 where: short stacking energy: -154.500 Base-Backbone interact. energy: 6.021 local terms energy: -145.603844 where: bonds (distance) C4'-P energy: -25.753 bonds (distance) P-C4' energy: -33.753 flat angles C4'-P-C4' energy: -28.900 flat angles P-C4'-P energy: -16.325 tors. eta vs tors. theta energy: -40.873 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -524.922358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.922358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.067350 (E_RNA) where: Base-Base interactions energy: -394.224 where: short stacking energy: -145.144 Base-Backbone interact. energy: -0.441 local terms energy: -131.402599 where: bonds (distance) C4'-P energy: -27.787 bonds (distance) P-C4' energy: -20.050 flat angles C4'-P-C4' energy: -24.608 flat angles P-C4'-P energy: -20.341 tors. eta vs tors. theta energy: -38.617 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -518.406601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.406601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.346233 (E_RNA) where: Base-Base interactions energy: -378.674 where: short stacking energy: -137.341 Base-Backbone interact. energy: -0.175 local terms energy: -141.497378 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -29.385 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -39.511 Dist. restrs. and SS energy: 1.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -521.242274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.242274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.773528 (E_RNA) where: Base-Base interactions energy: -391.462 where: short stacking energy: -147.957 Base-Backbone interact. energy: 0.433 local terms energy: -130.744240 where: bonds (distance) C4'-P energy: -20.247 bonds (distance) P-C4' energy: -23.872 flat angles C4'-P-C4' energy: -27.711 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: -35.822 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -486.505053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.505053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.891055 (E_RNA) where: Base-Base interactions energy: -359.469 where: short stacking energy: -132.748 Base-Backbone interact. energy: 7.089 local terms energy: -140.510915 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -31.121 flat angles C4'-P-C4' energy: -26.245 flat angles P-C4'-P energy: -23.356 tors. eta vs tors. theta energy: -36.838 Dist. restrs. and SS energy: 6.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -369.185481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.185481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.818400 (E_RNA) where: Base-Base interactions energy: -272.452 where: short stacking energy: -102.843 Base-Backbone interact. energy: 2.899 local terms energy: -109.265034 where: bonds (distance) C4'-P energy: -27.542 bonds (distance) P-C4' energy: -16.928 flat angles C4'-P-C4' energy: -26.807 flat angles P-C4'-P energy: -15.160 tors. eta vs tors. theta energy: -22.829 Dist. restrs. and SS energy: 9.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -612.084711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.084711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.194815 (E_RNA) where: Base-Base interactions energy: -438.404 where: short stacking energy: -172.127 Base-Backbone interact. energy: 0.873 local terms energy: -174.806788 where: bonds (distance) C4'-P energy: -32.847 bonds (distance) P-C4' energy: -32.347 flat angles C4'-P-C4' energy: -32.671 flat angles P-C4'-P energy: -27.131 tors. eta vs tors. theta energy: -49.810 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -582.321412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.321412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.619269 (E_RNA) where: Base-Base interactions energy: -426.144 where: short stacking energy: -164.150 Base-Backbone interact. energy: -0.349 local terms energy: -158.976790 where: bonds (distance) C4'-P energy: -31.079 bonds (distance) P-C4' energy: -27.830 flat angles C4'-P-C4' energy: -30.431 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -45.970 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.851 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -597.243095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.243095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.398796 (E_RNA) where: Base-Base interactions energy: -434.831 where: short stacking energy: -169.342 Base-Backbone interact. energy: -0.002 local terms energy: -162.566405 where: bonds (distance) C4'-P energy: -30.892 bonds (distance) P-C4' energy: -24.620 flat angles C4'-P-C4' energy: -33.301 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -50.252 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -588.670344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.670344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.122097 (E_RNA) where: Base-Base interactions energy: -426.953 where: short stacking energy: -162.239 Base-Backbone interact. energy: -0.001 local terms energy: -162.168063 where: bonds (distance) C4'-P energy: -26.866 bonds (distance) P-C4' energy: -33.288 flat angles C4'-P-C4' energy: -31.634 flat angles P-C4'-P energy: -22.680 tors. eta vs tors. theta energy: -47.699 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -535.859971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.859971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.142648 (E_RNA) where: Base-Base interactions energy: -392.600 where: short stacking energy: -139.238 Base-Backbone interact. energy: -0.305 local terms energy: -143.238232 where: bonds (distance) C4'-P energy: -23.098 bonds (distance) P-C4' energy: -25.272 flat angles C4'-P-C4' energy: -29.865 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -41.813 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -530.320811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.320811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.580071 (E_RNA) where: Base-Base interactions energy: -392.960 where: short stacking energy: -150.087 Base-Backbone interact. energy: -0.008 local terms energy: -137.611409 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -20.316 flat angles C4'-P-C4' energy: -32.388 flat angles P-C4'-P energy: -16.691 tors. eta vs tors. theta energy: -41.254 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -514.118579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.118579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.388847 (E_RNA) where: Base-Base interactions energy: -389.070 where: short stacking energy: -146.614 Base-Backbone interact. energy: -0.624 local terms energy: -124.694467 where: bonds (distance) C4'-P energy: -14.883 bonds (distance) P-C4' energy: -18.095 flat angles C4'-P-C4' energy: -29.092 flat angles P-C4'-P energy: -20.253 tors. eta vs tors. theta energy: -42.371 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -501.823527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.823527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.441440 (E_RNA) where: Base-Base interactions energy: -392.250 where: short stacking energy: -142.368 Base-Backbone interact. energy: 6.222 local terms energy: -116.412639 where: bonds (distance) C4'-P energy: -10.759 bonds (distance) P-C4' energy: -12.322 flat angles C4'-P-C4' energy: -30.527 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -38.871 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -387.529585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.529585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.038454 (E_RNA) where: Base-Base interactions energy: -293.818 where: short stacking energy: -112.947 Base-Backbone interact. energy: 2.621 local terms energy: -114.841306 where: bonds (distance) C4'-P energy: -26.026 bonds (distance) P-C4' energy: -26.557 flat angles C4'-P-C4' energy: -23.058 flat angles P-C4'-P energy: -9.514 tors. eta vs tors. theta energy: -29.686 Dist. restrs. and SS energy: 18.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -473.362417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.362417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.203871 (E_RNA) where: Base-Base interactions energy: -357.325 where: short stacking energy: -133.764 Base-Backbone interact. energy: 0.946 local terms energy: -121.825214 where: bonds (distance) C4'-P energy: -16.844 bonds (distance) P-C4' energy: -24.563 flat angles C4'-P-C4' energy: -23.968 flat angles P-C4'-P energy: -17.926 tors. eta vs tors. theta energy: -38.524 Dist. restrs. and SS energy: 4.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -600.874563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.874563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.078694 (E_RNA) where: Base-Base interactions energy: -442.137 where: short stacking energy: -171.696 Base-Backbone interact. energy: -0.022 local terms energy: -158.919250 where: bonds (distance) C4'-P energy: -28.582 bonds (distance) P-C4' energy: -27.138 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: -49.484 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -599.337597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.337597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.557801 (E_RNA) where: Base-Base interactions energy: -446.500 where: short stacking energy: -175.279 Base-Backbone interact. energy: -0.002 local terms energy: -153.055821 where: bonds (distance) C4'-P energy: -25.056 bonds (distance) P-C4' energy: -30.909 flat angles C4'-P-C4' energy: -29.593 flat angles P-C4'-P energy: -18.450 tors. eta vs tors. theta energy: -49.047 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -570.783050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.783050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.891974 (E_RNA) where: Base-Base interactions energy: -421.584 where: short stacking energy: -160.081 Base-Backbone interact. energy: -0.224 local terms energy: -150.063551 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -21.937 flat angles C4'-P-C4' energy: -32.797 flat angles P-C4'-P energy: -21.629 tors. eta vs tors. theta energy: -46.770 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.980 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -592.910712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.910712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.040982 (E_RNA) where: Base-Base interactions energy: -432.163 where: short stacking energy: -164.761 Base-Backbone interact. energy: -0.000 local terms energy: -160.877796 where: bonds (distance) C4'-P energy: -26.684 bonds (distance) P-C4' energy: -28.779 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: -50.125 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -531.539951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.539951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.396010 (E_RNA) where: Base-Base interactions energy: -388.295 where: short stacking energy: -148.531 Base-Backbone interact. energy: -0.748 local terms energy: -145.352846 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -29.708 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -22.088 tors. eta vs tors. theta energy: -38.089 Dist. restrs. and SS energy: 2.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -532.232859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.232859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.365267 (E_RNA) where: Base-Base interactions energy: -393.598 where: short stacking energy: -142.880 Base-Backbone interact. energy: 0.614 local terms energy: -139.381659 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -25.102 flat angles C4'-P-C4' energy: -27.564 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -39.976 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -513.884392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.884392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.468189 (E_RNA) where: Base-Base interactions energy: -386.010 where: short stacking energy: -143.248 Base-Backbone interact. energy: 0.221 local terms energy: -130.679359 where: bonds (distance) C4'-P energy: -18.278 bonds (distance) P-C4' energy: -19.774 flat angles C4'-P-C4' energy: -32.325 flat angles P-C4'-P energy: -21.052 tors. eta vs tors. theta energy: -39.250 Dist. restrs. and SS energy: 2.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -508.462591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.462591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.182802 (E_RNA) where: Base-Base interactions energy: -376.551 where: short stacking energy: -139.765 Base-Backbone interact. energy: -0.287 local terms energy: -132.345015 where: bonds (distance) C4'-P energy: -9.049 bonds (distance) P-C4' energy: -27.597 flat angles C4'-P-C4' energy: -28.690 flat angles P-C4'-P energy: -25.176 tors. eta vs tors. theta energy: -41.833 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -394.120221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.120221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.147261 (E_RNA) where: Base-Base interactions energy: -307.856 where: short stacking energy: -121.850 Base-Backbone interact. energy: 6.617 local terms energy: -107.300189 where: bonds (distance) C4'-P energy: -21.444 bonds (distance) P-C4' energy: -16.614 flat angles C4'-P-C4' energy: -25.742 flat angles P-C4'-P energy: -16.850 tors. eta vs tors. theta energy: -26.650 Dist. restrs. and SS energy: 12.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.391 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -473.503618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.503618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.479329 (E_RNA) where: Base-Base interactions energy: -365.721 where: short stacking energy: -132.126 Base-Backbone interact. energy: -1.311 local terms energy: -108.446886 where: bonds (distance) C4'-P energy: -14.195 bonds (distance) P-C4' energy: -17.663 flat angles C4'-P-C4' energy: -26.440 flat angles P-C4'-P energy: -12.019 tors. eta vs tors. theta energy: -38.130 Dist. restrs. and SS energy: 1.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -608.305685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.305685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.620355 (E_RNA) where: Base-Base interactions energy: -447.441 where: short stacking energy: -174.387 Base-Backbone interact. energy: -0.001 local terms energy: -161.178308 where: bonds (distance) C4'-P energy: -31.170 bonds (distance) P-C4' energy: -25.404 flat angles C4'-P-C4' energy: -31.599 flat angles P-C4'-P energy: -23.605 tors. eta vs tors. theta energy: -49.400 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -596.990050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.990050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.098108 (E_RNA) where: Base-Base interactions energy: -440.613 where: short stacking energy: -170.543 Base-Backbone interact. energy: -0.004 local terms energy: -156.481178 where: bonds (distance) C4'-P energy: -28.436 bonds (distance) P-C4' energy: -22.394 flat angles C4'-P-C4' energy: -32.940 flat angles P-C4'-P energy: -24.482 tors. eta vs tors. theta energy: -48.229 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -572.892718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.892718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.126829 (E_RNA) where: Base-Base interactions energy: -429.634 where: short stacking energy: -161.682 Base-Backbone interact. energy: -0.935 local terms energy: -142.562104 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -25.073 flat angles C4'-P-C4' energy: -24.680 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -44.008 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -586.200309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.200309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.396637 (E_RNA) where: Base-Base interactions energy: -429.587 where: short stacking energy: -168.578 Base-Backbone interact. energy: -0.001 local terms energy: -156.808618 where: bonds (distance) C4'-P energy: -22.771 bonds (distance) P-C4' energy: -30.347 flat angles C4'-P-C4' energy: -33.610 flat angles P-C4'-P energy: -21.348 tors. eta vs tors. theta energy: -48.732 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -535.507750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.507750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.247713 (E_RNA) where: Base-Base interactions energy: -393.060 where: short stacking energy: -144.148 Base-Backbone interact. energy: 3.858 local terms energy: -147.045382 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -26.936 flat angles C4'-P-C4' energy: -28.947 flat angles P-C4'-P energy: -25.237 tors. eta vs tors. theta energy: -39.144 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -532.182394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.182394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.188281 (E_RNA) where: Base-Base interactions energy: -397.104 where: short stacking energy: -149.520 Base-Backbone interact. energy: 2.856 local terms energy: -138.939894 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -23.781 flat angles C4'-P-C4' energy: -31.347 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: -41.247 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -520.104259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.104259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.514162 (E_RNA) where: Base-Base interactions energy: -384.571 where: short stacking energy: -140.387 Base-Backbone interact. energy: -0.056 local terms energy: -135.887070 where: bonds (distance) C4'-P energy: -12.922 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: -39.868 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -508.940470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.940470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.605345 (E_RNA) where: Base-Base interactions energy: -374.682 where: short stacking energy: -137.939 Base-Backbone interact. energy: -0.606 local terms energy: -134.317372 where: bonds (distance) C4'-P energy: -18.676 bonds (distance) P-C4' energy: -26.976 flat angles C4'-P-C4' energy: -30.235 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -38.221 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -487.627762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.627762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.337012 (E_RNA) where: Base-Base interactions energy: -351.995 where: short stacking energy: -134.610 Base-Backbone interact. energy: 1.700 local terms energy: -140.041373 where: bonds (distance) C4'-P energy: -28.097 bonds (distance) P-C4' energy: -17.744 flat angles C4'-P-C4' energy: -31.892 flat angles P-C4'-P energy: -22.817 tors. eta vs tors. theta energy: -39.491 Dist. restrs. and SS energy: 2.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -383.861018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.861018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.735454 (E_RNA) where: Base-Base interactions energy: -288.307 where: short stacking energy: -115.251 Base-Backbone interact. energy: 1.244 local terms energy: -107.673161 where: bonds (distance) C4'-P energy: -16.537 bonds (distance) P-C4' energy: -28.988 flat angles C4'-P-C4' energy: -25.210 flat angles P-C4'-P energy: -9.154 tors. eta vs tors. theta energy: -27.786 Dist. restrs. and SS energy: 10.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -610.163813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.163813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.308366 (E_RNA) where: Base-Base interactions energy: -445.999 where: short stacking energy: -172.706 Base-Backbone interact. energy: -0.001 local terms energy: -164.308858 where: bonds (distance) C4'-P energy: -30.785 bonds (distance) P-C4' energy: -30.095 flat angles C4'-P-C4' energy: -32.501 flat angles P-C4'-P energy: -21.278 tors. eta vs tors. theta energy: -49.650 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -582.540650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.540650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.788954 (E_RNA) where: Base-Base interactions energy: -425.571 where: short stacking energy: -161.958 Base-Backbone interact. energy: -0.275 local terms energy: -156.942369 where: bonds (distance) C4'-P energy: -27.872 bonds (distance) P-C4' energy: -27.778 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -23.660 tors. eta vs tors. theta energy: -47.364 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -597.322277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.322277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.385505 (E_RNA) where: Base-Base interactions energy: -434.396 where: short stacking energy: -169.896 Base-Backbone interact. energy: -0.001 local terms energy: -162.988166 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -27.469 flat angles C4'-P-C4' energy: -33.697 flat angles P-C4'-P energy: -25.134 tors. eta vs tors. theta energy: -49.369 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -583.796588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.796588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.988844 (E_RNA) where: Base-Base interactions energy: -436.006 where: short stacking energy: -171.990 Base-Backbone interact. energy: -0.002 local terms energy: -147.981005 where: bonds (distance) C4'-P energy: -23.762 bonds (distance) P-C4' energy: -23.870 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -19.901 tors. eta vs tors. theta energy: -49.042 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -532.418793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.418793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.429844 (E_RNA) where: Base-Base interactions energy: -391.664 where: short stacking energy: -146.127 Base-Backbone interact. energy: 0.570 local terms energy: -142.335844 where: bonds (distance) C4'-P energy: -27.205 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -18.568 tors. eta vs tors. theta energy: -39.343 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -525.544524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.544524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.107570 (E_RNA) where: Base-Base interactions energy: -392.778 where: short stacking energy: -147.865 Base-Backbone interact. energy: 1.327 local terms energy: -134.656918 where: bonds (distance) C4'-P energy: -20.925 bonds (distance) P-C4' energy: -27.553 flat angles C4'-P-C4' energy: -28.789 flat angles P-C4'-P energy: -16.418 tors. eta vs tors. theta energy: -40.971 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -519.226705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.226705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.790108 (E_RNA) where: Base-Base interactions energy: -379.978 where: short stacking energy: -142.057 Base-Backbone interact. energy: -0.409 local terms energy: -139.402658 where: bonds (distance) C4'-P energy: -26.489 bonds (distance) P-C4' energy: -31.657 flat angles C4'-P-C4' energy: -27.648 flat angles P-C4'-P energy: -15.951 tors. eta vs tors. theta energy: -37.658 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -518.119837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.119837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.727175 (E_RNA) where: Base-Base interactions energy: -390.304 where: short stacking energy: -139.422 Base-Backbone interact. energy: 5.095 local terms energy: -133.518746 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -26.058 flat angles C4'-P-C4' energy: -29.822 flat angles P-C4'-P energy: -19.029 tors. eta vs tors. theta energy: -37.053 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -480.697554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.697554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.030436 (E_RNA) where: Base-Base interactions energy: -369.453 where: short stacking energy: -126.209 Base-Backbone interact. energy: 0.980 local terms energy: -116.557687 where: bonds (distance) C4'-P energy: -25.575 bonds (distance) P-C4' energy: -7.320 flat angles C4'-P-C4' energy: -24.491 flat angles P-C4'-P energy: -20.966 tors. eta vs tors. theta energy: -38.206 Dist. restrs. and SS energy: 4.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -371.959511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.959511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.951561 (E_RNA) where: Base-Base interactions energy: -273.510 where: short stacking energy: -94.778 Base-Backbone interact. energy: -1.226 local terms energy: -109.215430 where: bonds (distance) C4'-P energy: -16.214 bonds (distance) P-C4' energy: -26.591 flat angles C4'-P-C4' energy: -22.712 flat angles P-C4'-P energy: -20.969 tors. eta vs tors. theta energy: -22.729 Dist. restrs. and SS energy: 11.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -611.395430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.395430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.406776 (E_RNA) where: Base-Base interactions energy: -448.035 where: short stacking energy: -174.526 Base-Backbone interact. energy: -0.165 local terms energy: -163.206921 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -30.751 flat angles C4'-P-C4' energy: -34.668 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -52.448 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -599.015039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.015039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.145504 (E_RNA) where: Base-Base interactions energy: -433.858 where: short stacking energy: -163.042 Base-Backbone interact. energy: -0.338 local terms energy: -164.950126 where: bonds (distance) C4'-P energy: -29.841 bonds (distance) P-C4' energy: -30.567 flat angles C4'-P-C4' energy: -33.733 flat angles P-C4'-P energy: -25.756 tors. eta vs tors. theta energy: -45.053 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -597.649247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.649247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.763540 (E_RNA) where: Base-Base interactions energy: -438.276 where: short stacking energy: -168.886 Base-Backbone interact. energy: -0.000 local terms energy: -159.487085 where: bonds (distance) C4'-P energy: -21.278 bonds (distance) P-C4' energy: -29.648 flat angles C4'-P-C4' energy: -32.914 flat angles P-C4'-P energy: -27.291 tors. eta vs tors. theta energy: -48.356 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -588.100094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.100094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.146280 (E_RNA) where: Base-Base interactions energy: -438.855 where: short stacking energy: -168.382 Base-Backbone interact. energy: -0.005 local terms energy: -149.906729 where: bonds (distance) C4'-P energy: -24.815 bonds (distance) P-C4' energy: -24.338 flat angles C4'-P-C4' energy: -30.733 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -47.286 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.621 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -535.253390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.253390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.905448 (E_RNA) where: Base-Base interactions energy: -392.871 where: short stacking energy: -140.438 Base-Backbone interact. energy: -0.795 local terms energy: -142.239858 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -29.735 flat angles C4'-P-C4' energy: -27.042 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -37.728 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -520.236318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.236318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.754073 (E_RNA) where: Base-Base interactions energy: -375.635 where: short stacking energy: -146.077 Base-Backbone interact. energy: -0.699 local terms energy: -144.420013 where: bonds (distance) C4'-P energy: -29.905 bonds (distance) P-C4' energy: -23.280 flat angles C4'-P-C4' energy: -28.322 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -39.193 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -512.835950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.835950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.941458 (E_RNA) where: Base-Base interactions energy: -382.431 where: short stacking energy: -144.364 Base-Backbone interact. energy: 1.728 local terms energy: -133.238504 where: bonds (distance) C4'-P energy: -20.037 bonds (distance) P-C4' energy: -25.427 flat angles C4'-P-C4' energy: -26.105 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: -40.166 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -509.119667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.119667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.643801 (E_RNA) where: Base-Base interactions energy: -390.256 where: short stacking energy: -149.256 Base-Backbone interact. energy: 0.366 local terms energy: -119.753730 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -21.211 flat angles C4'-P-C4' energy: -25.176 flat angles P-C4'-P energy: -14.879 tors. eta vs tors. theta energy: -35.701 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -394.595159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.595159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.118633 (E_RNA) where: Base-Base interactions energy: -293.866 where: short stacking energy: -113.231 Base-Backbone interact. energy: 5.780 local terms energy: -119.032422 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -28.512 flat angles C4'-P-C4' energy: -23.683 flat angles P-C4'-P energy: -14.802 tors. eta vs tors. theta energy: -28.134 Dist. restrs. and SS energy: 12.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -467.793749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.793749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.883932 (E_RNA) where: Base-Base interactions energy: -359.927 where: short stacking energy: -130.141 Base-Backbone interact. energy: 2.124 local terms energy: -114.080544 where: bonds (distance) C4'-P energy: -16.827 bonds (distance) P-C4' energy: -12.874 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -19.916 tors. eta vs tors. theta energy: -33.538 Dist. restrs. and SS energy: 4.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -607.413122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.413122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.533771 (E_RNA) where: Base-Base interactions energy: -443.469 where: short stacking energy: -170.917 Base-Backbone interact. energy: -0.002 local terms energy: -164.063372 where: bonds (distance) C4'-P energy: -27.874 bonds (distance) P-C4' energy: -29.924 flat angles C4'-P-C4' energy: -34.475 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -49.209 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -605.574832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.574832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.873489 (E_RNA) where: Base-Base interactions energy: -443.344 where: short stacking energy: -169.684 Base-Backbone interact. energy: -0.005 local terms energy: -162.523732 where: bonds (distance) C4'-P energy: -24.412 bonds (distance) P-C4' energy: -29.172 flat angles C4'-P-C4' energy: -35.169 flat angles P-C4'-P energy: -21.804 tors. eta vs tors. theta energy: -51.967 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -578.425483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.425483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.470955 (E_RNA) where: Base-Base interactions energy: -427.098 where: short stacking energy: -161.311 Base-Backbone interact. energy: -1.163 local terms energy: -151.820689 where: bonds (distance) C4'-P energy: -29.592 bonds (distance) P-C4' energy: -26.519 flat angles C4'-P-C4' energy: -29.153 flat angles P-C4'-P energy: -20.262 tors. eta vs tors. theta energy: -46.295 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.611 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -598.322847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.322847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.478589 (E_RNA) where: Base-Base interactions energy: -433.779 where: short stacking energy: -168.810 Base-Backbone interact. energy: -0.010 local terms energy: -164.689070 where: bonds (distance) C4'-P energy: -27.863 bonds (distance) P-C4' energy: -27.838 flat angles C4'-P-C4' energy: -34.833 flat angles P-C4'-P energy: -24.570 tors. eta vs tors. theta energy: -49.586 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -535.672229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.672229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.834160 (E_RNA) where: Base-Base interactions energy: -400.233 where: short stacking energy: -148.560 Base-Backbone interact. energy: -0.757 local terms energy: -135.843875 where: bonds (distance) C4'-P energy: -14.319 bonds (distance) P-C4' energy: -25.245 flat angles C4'-P-C4' energy: -32.835 flat angles P-C4'-P energy: -24.561 tors. eta vs tors. theta energy: -38.884 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -531.438888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.438888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.786644 (E_RNA) where: Base-Base interactions energy: -391.128 where: short stacking energy: -147.136 Base-Backbone interact. energy: -0.975 local terms energy: -139.683233 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -26.957 flat angles C4'-P-C4' energy: -31.589 flat angles P-C4'-P energy: -15.718 tors. eta vs tors. theta energy: -41.963 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -526.542868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.542868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.976719 (E_RNA) where: Base-Base interactions energy: -399.404 where: short stacking energy: -148.867 Base-Backbone interact. energy: -0.597 local terms energy: -126.976592 where: bonds (distance) C4'-P energy: -18.791 bonds (distance) P-C4' energy: -20.913 flat angles C4'-P-C4' energy: -32.800 flat angles P-C4'-P energy: -16.969 tors. eta vs tors. theta energy: -37.504 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -521.066099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.066099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.648815 (E_RNA) where: Base-Base interactions energy: -378.384 where: short stacking energy: -149.709 Base-Backbone interact. energy: -0.262 local terms energy: -144.003083 where: bonds (distance) C4'-P energy: -28.514 bonds (distance) P-C4' energy: -23.468 flat angles C4'-P-C4' energy: -29.036 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -39.596 Dist. restrs. and SS energy: 1.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -385.374407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.374407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.520284 (E_RNA) where: Base-Base interactions energy: -278.897 where: short stacking energy: -100.732 Base-Backbone interact. energy: 0.168 local terms energy: -117.791030 where: bonds (distance) C4'-P energy: -22.961 bonds (distance) P-C4' energy: -28.153 flat angles C4'-P-C4' energy: -24.041 flat angles P-C4'-P energy: -14.799 tors. eta vs tors. theta energy: -27.837 Dist. restrs. and SS energy: 11.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -481.051108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.051108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.435186 (E_RNA) where: Base-Base interactions energy: -366.647 where: short stacking energy: -141.688 Base-Backbone interact. energy: 2.432 local terms energy: -122.220995 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -17.476 flat angles C4'-P-C4' energy: -25.805 flat angles P-C4'-P energy: -15.661 tors. eta vs tors. theta energy: -36.912 Dist. restrs. and SS energy: 5.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -620.926296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.926296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.159013 (E_RNA) where: Base-Base interactions energy: -442.745 where: short stacking energy: -174.364 Base-Backbone interact. energy: -0.002 local terms energy: -178.412071 where: bonds (distance) C4'-P energy: -31.463 bonds (distance) P-C4' energy: -31.416 flat angles C4'-P-C4' energy: -36.423 flat angles P-C4'-P energy: -26.618 tors. eta vs tors. theta energy: -52.493 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -598.213063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.213063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.238473 (E_RNA) where: Base-Base interactions energy: -441.397 where: short stacking energy: -172.207 Base-Backbone interact. energy: -1.253 local terms energy: -155.588442 where: bonds (distance) C4'-P energy: -26.857 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -31.346 flat angles P-C4'-P energy: -24.040 tors. eta vs tors. theta energy: -47.838 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -595.662705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.662705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.917975 (E_RNA) where: Base-Base interactions energy: -436.728 where: short stacking energy: -172.113 Base-Backbone interact. energy: -0.124 local terms energy: -159.066054 where: bonds (distance) C4'-P energy: -26.377 bonds (distance) P-C4' energy: -26.349 flat angles C4'-P-C4' energy: -34.249 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -50.536 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -577.357936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.357936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.498995 (E_RNA) where: Base-Base interactions energy: -427.492 where: short stacking energy: -160.384 Base-Backbone interact. energy: 0.261 local terms energy: -150.646705 where: bonds (distance) C4'-P energy: -24.832 bonds (distance) P-C4' energy: -24.749 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -25.001 tors. eta vs tors. theta energy: -44.741 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -545.972498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.972498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.866888 (E_RNA) where: Base-Base interactions energy: -401.283 where: short stacking energy: -149.332 Base-Backbone interact. energy: 0.030 local terms energy: -145.613838 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -29.821 flat angles C4'-P-C4' energy: -29.123 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -39.459 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -515.251496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.251496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.739494 (E_RNA) where: Base-Base interactions energy: -385.626 where: short stacking energy: -142.859 Base-Backbone interact. energy: -0.724 local terms energy: -129.390217 where: bonds (distance) C4'-P energy: -20.502 bonds (distance) P-C4' energy: -17.658 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -21.159 tors. eta vs tors. theta energy: -40.005 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -530.359519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.359519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.792963 (E_RNA) where: Base-Base interactions energy: -403.960 where: short stacking energy: -152.261 Base-Backbone interact. energy: 2.013 local terms energy: -128.845582 where: bonds (distance) C4'-P energy: -9.733 bonds (distance) P-C4' energy: -32.327 flat angles C4'-P-C4' energy: -29.018 flat angles P-C4'-P energy: -20.102 tors. eta vs tors. theta energy: -37.666 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -517.210651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.210651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.036794 (E_RNA) where: Base-Base interactions energy: -387.025 where: short stacking energy: -141.701 Base-Backbone interact. energy: -1.388 local terms energy: -129.623725 where: bonds (distance) C4'-P energy: -13.412 bonds (distance) P-C4' energy: -32.863 flat angles C4'-P-C4' energy: -26.904 flat angles P-C4'-P energy: -16.253 tors. eta vs tors. theta energy: -40.193 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -492.411235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.411235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.039088 (E_RNA) where: Base-Base interactions energy: -368.572 where: short stacking energy: -131.825 Base-Backbone interact. energy: -0.312 local terms energy: -124.155064 where: bonds (distance) C4'-P energy: -26.623 bonds (distance) P-C4' energy: -13.441 flat angles C4'-P-C4' energy: -28.208 flat angles P-C4'-P energy: -18.089 tors. eta vs tors. theta energy: -37.794 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -372.086390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.086390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.541613 (E_RNA) where: Base-Base interactions energy: -283.856 where: short stacking energy: -104.959 Base-Backbone interact. energy: 1.228 local terms energy: -104.913392 where: bonds (distance) C4'-P energy: -25.323 bonds (distance) P-C4' energy: -26.573 flat angles C4'-P-C4' energy: -17.642 flat angles P-C4'-P energy: -7.985 tors. eta vs tors. theta energy: -27.390 Dist. restrs. and SS energy: 15.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -609.698247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.698247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.917140 (E_RNA) where: Base-Base interactions energy: -435.322 where: short stacking energy: -168.131 Base-Backbone interact. energy: -0.004 local terms energy: -174.592042 where: bonds (distance) C4'-P energy: -30.782 bonds (distance) P-C4' energy: -32.377 flat angles C4'-P-C4' energy: -32.749 flat angles P-C4'-P energy: -28.977 tors. eta vs tors. theta energy: -49.707 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -601.064831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.064831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.313585 (E_RNA) where: Base-Base interactions energy: -444.460 where: short stacking energy: -179.021 Base-Backbone interact. energy: -0.165 local terms energy: -156.689232 where: bonds (distance) C4'-P energy: -28.957 bonds (distance) P-C4' energy: -22.832 flat angles C4'-P-C4' energy: -34.356 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -50.371 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -594.474660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.474660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.897750 (E_RNA) where: Base-Base interactions energy: -435.625 where: short stacking energy: -164.341 Base-Backbone interact. energy: -0.157 local terms energy: -159.806782 where: bonds (distance) C4'-P energy: -25.442 bonds (distance) P-C4' energy: -32.511 flat angles C4'-P-C4' energy: -28.270 flat angles P-C4'-P energy: -23.185 tors. eta vs tors. theta energy: -50.399 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.691 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -561.736430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.736430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.978097 (E_RNA) where: Base-Base interactions energy: -409.613 where: short stacking energy: -154.989 Base-Backbone interact. energy: -0.324 local terms energy: -154.381814 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -29.976 flat angles C4'-P-C4' energy: -31.117 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -45.375 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.340 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -550.587156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.587156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.820187 (E_RNA) where: Base-Base interactions energy: -401.226 where: short stacking energy: -145.561 Base-Backbone interact. energy: 0.031 local terms energy: -149.624458 where: bonds (distance) C4'-P energy: -26.547 bonds (distance) P-C4' energy: -28.456 flat angles C4'-P-C4' energy: -30.239 flat angles P-C4'-P energy: -26.391 tors. eta vs tors. theta energy: -37.991 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -528.307603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.307603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.892448 (E_RNA) where: Base-Base interactions energy: -391.892 where: short stacking energy: -146.815 Base-Backbone interact. energy: 1.897 local terms energy: -138.897082 where: bonds (distance) C4'-P energy: -15.570 bonds (distance) P-C4' energy: -26.960 flat angles C4'-P-C4' energy: -34.273 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: -41.733 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -520.690348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.690348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.936513 (E_RNA) where: Base-Base interactions energy: -392.498 where: short stacking energy: -145.381 Base-Backbone interact. energy: 1.572 local terms energy: -130.010245 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -21.144 flat angles C4'-P-C4' energy: -27.467 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -39.405 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -514.031159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.031159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.700975 (E_RNA) where: Base-Base interactions energy: -387.729 where: short stacking energy: -140.030 Base-Backbone interact. energy: 1.392 local terms energy: -128.364637 where: bonds (distance) C4'-P energy: -25.032 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -21.954 flat angles P-C4'-P energy: -17.263 tors. eta vs tors. theta energy: -37.114 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -516.433639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.433639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.128293 (E_RNA) where: Base-Base interactions energy: -384.217 where: short stacking energy: -143.774 Base-Backbone interact. energy: 0.967 local terms energy: -133.877641 where: bonds (distance) C4'-P energy: -25.715 bonds (distance) P-C4' energy: -18.558 flat angles C4'-P-C4' energy: -33.573 flat angles P-C4'-P energy: -19.819 tors. eta vs tors. theta energy: -36.212 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -381.093550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.093550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.040790 (E_RNA) where: Base-Base interactions energy: -293.094 where: short stacking energy: -111.885 Base-Backbone interact. energy: -1.055 local terms energy: -101.891749 where: bonds (distance) C4'-P energy: -20.235 bonds (distance) P-C4' energy: -22.119 flat angles C4'-P-C4' energy: -15.846 flat angles P-C4'-P energy: -15.695 tors. eta vs tors. theta energy: -27.997 Dist. restrs. and SS energy: 14.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -615.613016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.613016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.794889 (E_RNA) where: Base-Base interactions energy: -445.404 where: short stacking energy: -169.467 Base-Backbone interact. energy: -0.001 local terms energy: -170.390044 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -29.648 flat angles C4'-P-C4' energy: -35.797 flat angles P-C4'-P energy: -27.813 tors. eta vs tors. theta energy: -51.543 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -602.034274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.034274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.153091 (E_RNA) where: Base-Base interactions energy: -442.821 where: short stacking energy: -172.322 Base-Backbone interact. energy: -0.042 local terms energy: -159.289966 where: bonds (distance) C4'-P energy: -28.760 bonds (distance) P-C4' energy: -25.752 flat angles C4'-P-C4' energy: -32.106 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -49.678 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -569.999539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.999539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.154296 (E_RNA) where: Base-Base interactions energy: -423.884 where: short stacking energy: -161.997 Base-Backbone interact. energy: -0.756 local terms energy: -145.514228 where: bonds (distance) C4'-P energy: -23.538 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -28.189 flat angles P-C4'-P energy: -23.083 tors. eta vs tors. theta energy: -45.300 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -587.205556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.205556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.299504 (E_RNA) where: Base-Base interactions energy: -432.526 where: short stacking energy: -164.213 Base-Backbone interact. energy: -0.001 local terms energy: -154.772944 where: bonds (distance) C4'-P energy: -31.874 bonds (distance) P-C4' energy: -23.502 flat angles C4'-P-C4' energy: -31.150 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: -48.582 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -556.677649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.677649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.005585 (E_RNA) where: Base-Base interactions energy: -416.609 where: short stacking energy: -155.739 Base-Backbone interact. energy: -0.247 local terms energy: -140.149450 where: bonds (distance) C4'-P energy: -25.977 bonds (distance) P-C4' energy: -24.652 flat angles C4'-P-C4' energy: -26.722 flat angles P-C4'-P energy: -24.225 tors. eta vs tors. theta energy: -38.573 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -544.506402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.506402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.899752 (E_RNA) where: Base-Base interactions energy: -404.389 where: short stacking energy: -151.064 Base-Backbone interact. energy: 0.715 local terms energy: -141.226128 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -23.760 flat angles C4'-P-C4' energy: -26.865 flat angles P-C4'-P energy: -22.972 tors. eta vs tors. theta energy: -40.235 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -515.579818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.579818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.231601 (E_RNA) where: Base-Base interactions energy: -380.536 where: short stacking energy: -141.702 Base-Backbone interact. energy: 3.330 local terms energy: -140.025405 where: bonds (distance) C4'-P energy: -25.856 bonds (distance) P-C4' energy: -22.721 flat angles C4'-P-C4' energy: -27.997 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -39.508 Dist. restrs. and SS energy: 1.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -506.533876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.533876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.871842 (E_RNA) where: Base-Base interactions energy: -376.460 where: short stacking energy: -137.923 Base-Backbone interact. energy: -0.586 local terms energy: -130.825936 where: bonds (distance) C4'-P energy: -23.363 bonds (distance) P-C4' energy: -20.841 flat angles C4'-P-C4' energy: -28.163 flat angles P-C4'-P energy: -18.959 tors. eta vs tors. theta energy: -39.500 Dist. restrs. and SS energy: 1.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -507.345917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.345917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.439066 (E_RNA) where: Base-Base interactions energy: -378.353 where: short stacking energy: -140.695 Base-Backbone interact. energy: -0.657 local terms energy: -129.429039 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -25.943 flat angles C4'-P-C4' energy: -22.806 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: -38.494 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -389.584985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.584985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.021848 (E_RNA) where: Base-Base interactions energy: -287.229 where: short stacking energy: -116.553 Base-Backbone interact. energy: -0.580 local terms energy: -116.212652 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -23.157 flat angles C4'-P-C4' energy: -23.860 flat angles P-C4'-P energy: -18.090 tors. eta vs tors. theta energy: -24.788 Dist. restrs. and SS energy: 14.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -607.628947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.628947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.783112 (E_RNA) where: Base-Base interactions energy: -437.608 where: short stacking energy: -166.957 Base-Backbone interact. energy: -0.001 local terms energy: -170.173974 where: bonds (distance) C4'-P energy: -28.153 bonds (distance) P-C4' energy: -34.360 flat angles C4'-P-C4' energy: -32.649 flat angles P-C4'-P energy: -25.251 tors. eta vs tors. theta energy: -49.761 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -612.664846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.664846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.054876 (E_RNA) where: Base-Base interactions energy: -438.130 where: short stacking energy: -168.177 Base-Backbone interact. energy: -0.002 local terms energy: -174.922957 where: bonds (distance) C4'-P energy: -30.366 bonds (distance) P-C4' energy: -31.502 flat angles C4'-P-C4' energy: -36.690 flat angles P-C4'-P energy: -24.439 tors. eta vs tors. theta energy: -51.925 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -578.137852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.137852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.400946 (E_RNA) where: Base-Base interactions energy: -419.071 where: short stacking energy: -158.138 Base-Backbone interact. energy: -0.339 local terms energy: -159.384075 where: bonds (distance) C4'-P energy: -21.950 bonds (distance) P-C4' energy: -32.894 flat angles C4'-P-C4' energy: -32.770 flat angles P-C4'-P energy: -26.665 tors. eta vs tors. theta energy: -45.106 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -579.089384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.089384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.577041 (E_RNA) where: Base-Base interactions energy: -414.256 where: short stacking energy: -156.730 Base-Backbone interact. energy: -0.158 local terms energy: -166.197519 where: bonds (distance) C4'-P energy: -28.881 bonds (distance) P-C4' energy: -29.314 flat angles C4'-P-C4' energy: -32.174 flat angles P-C4'-P energy: -25.531 tors. eta vs tors. theta energy: -50.299 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.034 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -547.869613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.869613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.072146 (E_RNA) where: Base-Base interactions energy: -408.280 where: short stacking energy: -150.991 Base-Backbone interact. energy: -1.101 local terms energy: -138.690776 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -27.731 flat angles C4'-P-C4' energy: -25.557 flat angles P-C4'-P energy: -21.332 tors. eta vs tors. theta energy: -40.520 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -527.004105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.004105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.309368 (E_RNA) where: Base-Base interactions energy: -397.545 where: short stacking energy: -137.466 Base-Backbone interact. energy: -0.515 local terms energy: -129.248989 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -24.651 flat angles C4'-P-C4' energy: -26.548 flat angles P-C4'-P energy: -16.013 tors. eta vs tors. theta energy: -38.140 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -526.834630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.834630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.678973 (E_RNA) where: Base-Base interactions energy: -399.383 where: short stacking energy: -151.410 Base-Backbone interact. energy: -0.465 local terms energy: -127.830774 where: bonds (distance) C4'-P energy: -21.413 bonds (distance) P-C4' energy: -17.505 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -17.895 tors. eta vs tors. theta energy: -39.848 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -521.841092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.841092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.334628 (E_RNA) where: Base-Base interactions energy: -388.111 where: short stacking energy: -143.244 Base-Backbone interact. energy: 1.970 local terms energy: -136.192934 where: bonds (distance) C4'-P energy: -26.946 bonds (distance) P-C4' energy: -22.051 flat angles C4'-P-C4' energy: -29.717 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -35.724 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -505.630233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.630233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.327924 (E_RNA) where: Base-Base interactions energy: -381.032 where: short stacking energy: -140.032 Base-Backbone interact. energy: 0.654 local terms energy: -126.950364 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -18.472 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -18.343 tors. eta vs tors. theta energy: -36.242 Dist. restrs. and SS energy: 1.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -406.502507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.502507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.113971 (E_RNA) where: Base-Base interactions energy: -311.986 where: short stacking energy: -112.832 Base-Backbone interact. energy: 2.144 local terms energy: -106.272203 where: bonds (distance) C4'-P energy: -23.621 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -21.129 flat angles P-C4'-P energy: -16.474 tors. eta vs tors. theta energy: -22.123 Dist. restrs. and SS energy: 9.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -610.650659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.650659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.897917 (E_RNA) where: Base-Base interactions energy: -447.656 where: short stacking energy: -170.493 Base-Backbone interact. energy: -0.041 local terms energy: -163.231617 where: bonds (distance) C4'-P energy: -25.325 bonds (distance) P-C4' energy: -30.140 flat angles C4'-P-C4' energy: -32.587 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: -51.462 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -610.028399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.028399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.339842 (E_RNA) where: Base-Base interactions energy: -442.231 where: short stacking energy: -172.168 Base-Backbone interact. energy: -0.000 local terms energy: -168.108652 where: bonds (distance) C4'-P energy: -31.699 bonds (distance) P-C4' energy: -24.049 flat angles C4'-P-C4' energy: -34.230 flat angles P-C4'-P energy: -28.734 tors. eta vs tors. theta energy: -49.397 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -593.438918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.438918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.596104 (E_RNA) where: Base-Base interactions energy: -439.173 where: short stacking energy: -171.602 Base-Backbone interact. energy: -0.127 local terms energy: -154.994359 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -22.302 flat angles C4'-P-C4' energy: -29.357 flat angles P-C4'-P energy: -26.400 tors. eta vs tors. theta energy: -50.460 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.699 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -564.694599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.694599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.056491 (E_RNA) where: Base-Base interactions energy: -412.604 where: short stacking energy: -156.920 Base-Backbone interact. energy: -0.096 local terms energy: -155.144682 where: bonds (distance) C4'-P energy: -24.739 bonds (distance) P-C4' energy: -27.732 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -25.782 tors. eta vs tors. theta energy: -45.760 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.788 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -531.286619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.286619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.632981 (E_RNA) where: Base-Base interactions energy: -390.280 where: short stacking energy: -144.542 Base-Backbone interact. energy: 0.095 local terms energy: -141.447685 where: bonds (distance) C4'-P energy: -29.141 bonds (distance) P-C4' energy: -24.312 flat angles C4'-P-C4' energy: -31.403 flat angles P-C4'-P energy: -14.267 tors. eta vs tors. theta energy: -42.325 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -524.893742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.893742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.637925 (E_RNA) where: Base-Base interactions energy: -393.162 where: short stacking energy: -142.102 Base-Backbone interact. energy: -1.043 local terms energy: -131.432274 where: bonds (distance) C4'-P energy: -23.789 bonds (distance) P-C4' energy: -16.232 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -37.827 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -522.978972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.978972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.541511 (E_RNA) where: Base-Base interactions energy: -387.386 where: short stacking energy: -138.179 Base-Backbone interact. energy: -0.575 local terms energy: -136.580157 where: bonds (distance) C4'-P energy: -25.780 bonds (distance) P-C4' energy: -27.607 flat angles C4'-P-C4' energy: -27.305 flat angles P-C4'-P energy: -15.506 tors. eta vs tors. theta energy: -40.382 Dist. restrs. and SS energy: 1.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -515.361849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.361849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.987903 (E_RNA) where: Base-Base interactions energy: -381.451 where: short stacking energy: -140.232 Base-Backbone interact. energy: -0.109 local terms energy: -134.428415 where: bonds (distance) C4'-P energy: -22.229 bonds (distance) P-C4' energy: -28.425 flat angles C4'-P-C4' energy: -22.640 flat angles P-C4'-P energy: -20.128 tors. eta vs tors. theta energy: -41.007 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -416.278574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.278574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.729967 (E_RNA) where: Base-Base interactions energy: -301.186 where: short stacking energy: -107.878 Base-Backbone interact. energy: -1.065 local terms energy: -122.478669 where: bonds (distance) C4'-P energy: -19.873 bonds (distance) P-C4' energy: -21.650 flat angles C4'-P-C4' energy: -29.066 flat angles P-C4'-P energy: -19.115 tors. eta vs tors. theta energy: -32.774 Dist. restrs. and SS energy: 8.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -477.001671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.001671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.091887 (E_RNA) where: Base-Base interactions energy: -359.122 where: short stacking energy: -131.889 Base-Backbone interact. energy: 0.537 local terms energy: -119.506966 where: bonds (distance) C4'-P energy: -19.802 bonds (distance) P-C4' energy: -18.351 flat angles C4'-P-C4' energy: -27.552 flat angles P-C4'-P energy: -16.341 tors. eta vs tors. theta energy: -37.460 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -600.471732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.471732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.759162 (E_RNA) where: Base-Base interactions energy: -435.067 where: short stacking energy: -169.280 Base-Backbone interact. energy: -0.001 local terms energy: -165.691153 where: bonds (distance) C4'-P energy: -29.451 bonds (distance) P-C4' energy: -29.410 flat angles C4'-P-C4' energy: -31.935 flat angles P-C4'-P energy: -24.557 tors. eta vs tors. theta energy: -50.338 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -598.080016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.080016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.199874 (E_RNA) where: Base-Base interactions energy: -437.000 where: short stacking energy: -173.475 Base-Backbone interact. energy: -0.001 local terms energy: -161.209719 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -33.636 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: -47.912 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -602.832309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.832309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.909042 (E_RNA) where: Base-Base interactions energy: -440.507 where: short stacking energy: -166.347 Base-Backbone interact. energy: -0.002 local terms energy: -162.400701 where: bonds (distance) C4'-P energy: -24.079 bonds (distance) P-C4' energy: -31.801 flat angles C4'-P-C4' energy: -30.399 flat angles P-C4'-P energy: -25.688 tors. eta vs tors. theta energy: -50.434 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -550.856052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.856052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.073111 (E_RNA) where: Base-Base interactions energy: -414.745 where: short stacking energy: -153.764 Base-Backbone interact. energy: 4.428 local terms energy: -140.756405 where: bonds (distance) C4'-P energy: -18.492 bonds (distance) P-C4' energy: -27.865 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -24.715 tors. eta vs tors. theta energy: -39.473 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -565.458734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.458734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.760739 (E_RNA) where: Base-Base interactions energy: -416.476 where: short stacking energy: -160.388 Base-Backbone interact. energy: -0.606 local terms energy: -148.678826 where: bonds (distance) C4'-P energy: -28.433 bonds (distance) P-C4' energy: -26.976 flat angles C4'-P-C4' energy: -26.553 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -45.772 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -511.838315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.838315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.114586 (E_RNA) where: Base-Base interactions energy: -376.233 where: short stacking energy: -143.814 Base-Backbone interact. energy: -0.233 local terms energy: -136.648432 where: bonds (distance) C4'-P energy: -18.794 bonds (distance) P-C4' energy: -24.993 flat angles C4'-P-C4' energy: -27.874 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -43.152 Dist. restrs. and SS energy: 1.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -507.435313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.435313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.958848 (E_RNA) where: Base-Base interactions energy: -374.886 where: short stacking energy: -137.049 Base-Backbone interact. energy: -0.507 local terms energy: -133.565474 where: bonds (distance) C4'-P energy: -20.104 bonds (distance) P-C4' energy: -27.294 flat angles C4'-P-C4' energy: -27.488 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -36.937 Dist. restrs. and SS energy: 1.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -524.731158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.731158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.324103 (E_RNA) where: Base-Base interactions energy: -382.703 where: short stacking energy: -139.661 Base-Backbone interact. energy: 0.324 local terms energy: -142.945410 where: bonds (distance) C4'-P energy: -24.001 bonds (distance) P-C4' energy: -32.076 flat angles C4'-P-C4' energy: -32.017 flat angles P-C4'-P energy: -15.973 tors. eta vs tors. theta energy: -38.878 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -399.959239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.959239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.818276 (E_RNA) where: Base-Base interactions energy: -313.128 where: short stacking energy: -110.384 Base-Backbone interact. energy: 1.573 local terms energy: -99.262749 where: bonds (distance) C4'-P energy: -20.409 bonds (distance) P-C4' energy: -24.175 flat angles C4'-P-C4' energy: -21.422 flat angles P-C4'-P energy: -7.692 tors. eta vs tors. theta energy: -25.564 Dist. restrs. and SS energy: 10.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -486.093054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.093054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.460353 (E_RNA) where: Base-Base interactions energy: -368.410 where: short stacking energy: -132.618 Base-Backbone interact. energy: 1.279 local terms energy: -119.329458 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -19.254 flat angles C4'-P-C4' energy: -23.869 flat angles P-C4'-P energy: -16.743 tors. eta vs tors. theta energy: -38.562 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -605.708094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.708094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.907035 (E_RNA) where: Base-Base interactions energy: -451.319 where: short stacking energy: -176.769 Base-Backbone interact. energy: -0.001 local terms energy: -154.788143 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -23.656 flat angles C4'-P-C4' energy: -33.990 flat angles P-C4'-P energy: -24.307 tors. eta vs tors. theta energy: -49.156 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -603.597378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.597378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.695981 (E_RNA) where: Base-Base interactions energy: -443.674 where: short stacking energy: -169.044 Base-Backbone interact. energy: -0.042 local terms energy: -159.979742 where: bonds (distance) C4'-P energy: -29.248 bonds (distance) P-C4' energy: -26.020 flat angles C4'-P-C4' energy: -32.344 flat angles P-C4'-P energy: -22.977 tors. eta vs tors. theta energy: -49.391 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -597.896320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.896320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.015510 (E_RNA) where: Base-Base interactions energy: -430.429 where: short stacking energy: -168.460 Base-Backbone interact. energy: -0.000 local terms energy: -167.586714 where: bonds (distance) C4'-P energy: -32.878 bonds (distance) P-C4' energy: -32.292 flat angles C4'-P-C4' energy: -29.988 flat angles P-C4'-P energy: -24.571 tors. eta vs tors. theta energy: -47.857 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -539.217368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.217368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.638478 (E_RNA) where: Base-Base interactions energy: -413.921 where: short stacking energy: -156.613 Base-Backbone interact. energy: -0.670 local terms energy: -125.047370 where: bonds (distance) C4'-P energy: -21.381 bonds (distance) P-C4' energy: -16.890 flat angles C4'-P-C4' energy: -29.435 flat angles P-C4'-P energy: -19.036 tors. eta vs tors. theta energy: -38.305 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -564.423978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.423978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.031151 (E_RNA) where: Base-Base interactions energy: -415.514 where: short stacking energy: -157.939 Base-Backbone interact. energy: -1.175 local terms energy: -148.342062 where: bonds (distance) C4'-P energy: -25.541 bonds (distance) P-C4' energy: -25.799 flat angles C4'-P-C4' energy: -28.805 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: -45.445 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -513.666575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.666575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.707788 (E_RNA) where: Base-Base interactions energy: -375.947 where: short stacking energy: -137.999 Base-Backbone interact. energy: 0.006 local terms energy: -138.766207 where: bonds (distance) C4'-P energy: -28.775 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -23.506 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: -38.959 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -520.338748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.338748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.118204 (E_RNA) where: Base-Base interactions energy: -387.228 where: short stacking energy: -153.336 Base-Backbone interact. energy: 0.232 local terms energy: -135.122384 where: bonds (distance) C4'-P energy: -22.146 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -20.452 tors. eta vs tors. theta energy: -37.253 Dist. restrs. and SS energy: 1.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -505.887519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.887519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.340139 (E_RNA) where: Base-Base interactions energy: -370.527 where: short stacking energy: -140.319 Base-Backbone interact. energy: -0.146 local terms energy: -137.667427 where: bonds (distance) C4'-P energy: -21.927 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -26.869 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -39.082 Dist. restrs. and SS energy: 2.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -521.119079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.119079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.693796 (E_RNA) where: Base-Base interactions energy: -381.235 where: short stacking energy: -144.861 Base-Backbone interact. energy: 0.500 local terms energy: -140.958463 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -26.433 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -37.264 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -398.527513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.527513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.540504 (E_RNA) where: Base-Base interactions energy: -296.844 where: short stacking energy: -111.602 Base-Backbone interact. energy: 4.903 local terms energy: -113.599787 where: bonds (distance) C4'-P energy: -17.199 bonds (distance) P-C4' energy: -14.850 flat angles C4'-P-C4' energy: -27.159 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -31.884 Dist. restrs. and SS energy: 7.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -605.152501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.152501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.323927 (E_RNA) where: Base-Base interactions energy: -443.295 where: short stacking energy: -173.616 Base-Backbone interact. energy: 0.379 local terms energy: -162.408401 where: bonds (distance) C4'-P energy: -24.796 bonds (distance) P-C4' energy: -26.203 flat angles C4'-P-C4' energy: -35.504 flat angles P-C4'-P energy: -25.640 tors. eta vs tors. theta energy: -50.265 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -603.520251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.520251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.706212 (E_RNA) where: Base-Base interactions energy: -440.646 where: short stacking energy: -167.394 Base-Backbone interact. energy: -0.002 local terms energy: -163.058920 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -33.667 flat angles P-C4'-P energy: -27.997 tors. eta vs tors. theta energy: -50.719 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -603.401029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.401029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.538563 (E_RNA) where: Base-Base interactions energy: -442.878 where: short stacking energy: -171.556 Base-Backbone interact. energy: -0.004 local terms energy: -160.656438 where: bonds (distance) C4'-P energy: -29.061 bonds (distance) P-C4' energy: -24.591 flat angles C4'-P-C4' energy: -35.410 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: -50.842 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -570.689014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.689014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.183961 (E_RNA) where: Base-Base interactions energy: -417.701 where: short stacking energy: -162.900 Base-Backbone interact. energy: 0.593 local terms energy: -154.076318 where: bonds (distance) C4'-P energy: -24.907 bonds (distance) P-C4' energy: -31.028 flat angles C4'-P-C4' energy: -32.043 flat angles P-C4'-P energy: -22.723 tors. eta vs tors. theta energy: -43.376 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -533.825119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.825119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.013847 (E_RNA) where: Base-Base interactions energy: -395.382 where: short stacking energy: -145.962 Base-Backbone interact. energy: 1.113 local terms energy: -139.745119 where: bonds (distance) C4'-P energy: -27.691 bonds (distance) P-C4' energy: -23.703 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -38.407 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -536.423632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.423632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.730598 (E_RNA) where: Base-Base interactions energy: -399.959 where: short stacking energy: -151.541 Base-Backbone interact. energy: 3.420 local terms energy: -140.191346 where: bonds (distance) C4'-P energy: -26.037 bonds (distance) P-C4' energy: -26.941 flat angles C4'-P-C4' energy: -25.328 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -38.822 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -511.070081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.070081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.199582 (E_RNA) where: Base-Base interactions energy: -381.828 where: short stacking energy: -141.086 Base-Backbone interact. energy: 2.407 local terms energy: -134.778379 where: bonds (distance) C4'-P energy: -22.932 bonds (distance) P-C4' energy: -25.733 flat angles C4'-P-C4' energy: -26.516 flat angles P-C4'-P energy: -22.619 tors. eta vs tors. theta energy: -36.978 Dist. restrs. and SS energy: 3.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -516.137953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.137953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.789511 (E_RNA) where: Base-Base interactions energy: -387.326 where: short stacking energy: -139.213 Base-Backbone interact. energy: 1.934 local terms energy: -131.397660 where: bonds (distance) C4'-P energy: -22.675 bonds (distance) P-C4' energy: -20.005 flat angles C4'-P-C4' energy: -30.029 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -38.604 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -509.938992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.938992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.462950 (E_RNA) where: Base-Base interactions energy: -385.028 where: short stacking energy: -146.340 Base-Backbone interact. energy: 2.023 local terms energy: -129.457913 where: bonds (distance) C4'-P energy: -25.160 bonds (distance) P-C4' energy: -19.025 flat angles C4'-P-C4' energy: -30.202 flat angles P-C4'-P energy: -15.068 tors. eta vs tors. theta energy: -40.003 Dist. restrs. and SS energy: 2.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -358.335394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.335394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.591878 (E_RNA) where: Base-Base interactions energy: -264.589 where: short stacking energy: -92.072 Base-Backbone interact. energy: 0.623 local terms energy: -102.626288 where: bonds (distance) C4'-P energy: -21.925 bonds (distance) P-C4' energy: -23.891 flat angles C4'-P-C4' energy: -20.092 flat angles P-C4'-P energy: -6.724 tors. eta vs tors. theta energy: -29.995 Dist. restrs. and SS energy: 8.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -607.764856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.764856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.025482 (E_RNA) where: Base-Base interactions energy: -436.979 where: short stacking energy: -168.727 Base-Backbone interact. energy: -0.004 local terms energy: -171.041848 where: bonds (distance) C4'-P energy: -29.472 bonds (distance) P-C4' energy: -32.252 flat angles C4'-P-C4' energy: -34.071 flat angles P-C4'-P energy: -24.549 tors. eta vs tors. theta energy: -50.698 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -609.362811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.362811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.871557 (E_RNA) where: Base-Base interactions energy: -444.342 where: short stacking energy: -175.457 Base-Backbone interact. energy: -0.000 local terms energy: -165.529069 where: bonds (distance) C4'-P energy: -27.722 bonds (distance) P-C4' energy: -24.160 flat angles C4'-P-C4' energy: -35.748 flat angles P-C4'-P energy: -25.927 tors. eta vs tors. theta energy: -51.972 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -588.664955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.664955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.133037 (E_RNA) where: Base-Base interactions energy: -435.300 where: short stacking energy: -174.519 Base-Backbone interact. energy: -0.004 local terms energy: -153.828564 where: bonds (distance) C4'-P energy: -29.132 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -18.017 tors. eta vs tors. theta energy: -49.250 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -580.305181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.305181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.004880 (E_RNA) where: Base-Base interactions energy: -415.933 where: short stacking energy: -157.208 Base-Backbone interact. energy: -1.224 local terms energy: -163.847131 where: bonds (distance) C4'-P energy: -27.331 bonds (distance) P-C4' energy: -33.222 flat angles C4'-P-C4' energy: -32.942 flat angles P-C4'-P energy: -23.867 tors. eta vs tors. theta energy: -46.486 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -535.673598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.673598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.338848 (E_RNA) where: Base-Base interactions energy: -406.113 where: short stacking energy: -150.657 Base-Backbone interact. energy: 0.700 local terms energy: -130.925896 where: bonds (distance) C4'-P energy: -28.078 bonds (distance) P-C4' energy: -17.092 flat angles C4'-P-C4' energy: -27.593 flat angles P-C4'-P energy: -20.044 tors. eta vs tors. theta energy: -38.120 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -523.759422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.759422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.846738 (E_RNA) where: Base-Base interactions energy: -394.127 where: short stacking energy: -149.475 Base-Backbone interact. energy: 0.326 local terms energy: -131.045523 where: bonds (distance) C4'-P energy: -17.396 bonds (distance) P-C4' energy: -22.027 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -21.960 tors. eta vs tors. theta energy: -39.294 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -501.800268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.800268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.378845 (E_RNA) where: Base-Base interactions energy: -376.554 where: short stacking energy: -135.400 Base-Backbone interact. energy: -0.315 local terms energy: -125.509244 where: bonds (distance) C4'-P energy: -21.159 bonds (distance) P-C4' energy: -21.090 flat angles C4'-P-C4' energy: -29.876 flat angles P-C4'-P energy: -14.795 tors. eta vs tors. theta energy: -38.590 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -524.981851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.981851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.443629 (E_RNA) where: Base-Base interactions energy: -390.950 where: short stacking energy: -146.864 Base-Backbone interact. energy: -0.261 local terms energy: -134.232097 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -23.639 flat angles C4'-P-C4' energy: -26.436 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -41.659 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -509.008741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.008741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.239883 (E_RNA) where: Base-Base interactions energy: -373.332 where: short stacking energy: -137.624 Base-Backbone interact. energy: -0.851 local terms energy: -136.056585 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -22.744 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -19.584 tors. eta vs tors. theta energy: -39.665 Dist. restrs. and SS energy: 1.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -349.074632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.074632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.852072 (E_RNA) where: Base-Base interactions energy: -255.150 where: short stacking energy: -96.680 Base-Backbone interact. energy: -0.725 local terms energy: -103.977105 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -27.118 flat angles C4'-P-C4' energy: -16.938 flat angles P-C4'-P energy: -15.040 tors. eta vs tors. theta energy: -21.202 Dist. restrs. and SS energy: 10.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -605.637428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.637428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.961277 (E_RNA) where: Base-Base interactions energy: -440.070 where: short stacking energy: -175.271 Base-Backbone interact. energy: -0.001 local terms energy: -165.890496 where: bonds (distance) C4'-P energy: -23.737 bonds (distance) P-C4' energy: -28.764 flat angles C4'-P-C4' energy: -36.305 flat angles P-C4'-P energy: -25.739 tors. eta vs tors. theta energy: -51.345 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -594.936789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.936789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.229655 (E_RNA) where: Base-Base interactions energy: -443.916 where: short stacking energy: -169.474 Base-Backbone interact. energy: -0.002 local terms energy: -151.312074 where: bonds (distance) C4'-P energy: -21.992 bonds (distance) P-C4' energy: -23.624 flat angles C4'-P-C4' energy: -31.510 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -50.905 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -593.274093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.274093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.401341 (E_RNA) where: Base-Base interactions energy: -435.608 where: short stacking energy: -170.463 Base-Backbone interact. energy: -0.001 local terms energy: -157.792757 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -29.421 flat angles C4'-P-C4' energy: -31.574 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -49.115 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -576.936318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.936318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.080611 (E_RNA) where: Base-Base interactions energy: -417.353 where: short stacking energy: -158.910 Base-Backbone interact. energy: -0.901 local terms energy: -158.826537 where: bonds (distance) C4'-P energy: -30.253 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -31.239 flat angles P-C4'-P energy: -25.680 tors. eta vs tors. theta energy: -44.894 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -530.297109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.297109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.778720 (E_RNA) where: Base-Base interactions energy: -391.104 where: short stacking energy: -142.296 Base-Backbone interact. energy: -0.352 local terms energy: -139.323265 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -23.296 flat angles C4'-P-C4' energy: -31.239 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -36.731 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -518.513534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.513534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.075281 (E_RNA) where: Base-Base interactions energy: -392.258 where: short stacking energy: -142.568 Base-Backbone interact. energy: 1.875 local terms energy: -132.691709 where: bonds (distance) C4'-P energy: -21.549 bonds (distance) P-C4' energy: -24.783 flat angles C4'-P-C4' energy: -31.329 flat angles P-C4'-P energy: -17.660 tors. eta vs tors. theta energy: -37.370 Dist. restrs. and SS energy: 4.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -508.667845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.667845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.199620 (E_RNA) where: Base-Base interactions energy: -384.823 where: short stacking energy: -136.643 Base-Backbone interact. energy: 1.624 local terms energy: -126.000693 where: bonds (distance) C4'-P energy: -20.231 bonds (distance) P-C4' energy: -20.631 flat angles C4'-P-C4' energy: -20.945 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -40.745 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -526.922584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.922584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.143690 (E_RNA) where: Base-Base interactions energy: -406.702 where: short stacking energy: -149.604 Base-Backbone interact. energy: -0.489 local terms energy: -119.953118 where: bonds (distance) C4'-P energy: -20.831 bonds (distance) P-C4' energy: -18.640 flat angles C4'-P-C4' energy: -24.775 flat angles P-C4'-P energy: -19.241 tors. eta vs tors. theta energy: -36.465 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -496.178109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.178109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.391471 (E_RNA) where: Base-Base interactions energy: -364.802 where: short stacking energy: -135.562 Base-Backbone interact. energy: -0.805 local terms energy: -133.784250 where: bonds (distance) C4'-P energy: -17.299 bonds (distance) P-C4' energy: -28.479 flat angles C4'-P-C4' energy: -29.449 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -37.110 Dist. restrs. and SS energy: 3.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -319.408817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.408817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.760267 (E_RNA) where: Base-Base interactions energy: -239.979 where: short stacking energy: -87.109 Base-Backbone interact. energy: -0.537 local terms energy: -96.243751 where: bonds (distance) C4'-P energy: -21.992 bonds (distance) P-C4' energy: -21.088 flat angles C4'-P-C4' energy: -18.144 flat angles P-C4'-P energy: -14.691 tors. eta vs tors. theta energy: -20.329 Dist. restrs. and SS energy: 17.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -610.035181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.035181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.105457 (E_RNA) where: Base-Base interactions energy: -445.736 where: short stacking energy: -171.173 Base-Backbone interact. energy: -0.000 local terms energy: -164.368645 where: bonds (distance) C4'-P energy: -24.689 bonds (distance) P-C4' energy: -31.564 flat angles C4'-P-C4' energy: -34.502 flat angles P-C4'-P energy: -24.430 tors. eta vs tors. theta energy: -49.184 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -598.753829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.753829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.085077 (E_RNA) where: Base-Base interactions energy: -437.955 where: short stacking energy: -173.282 Base-Backbone interact. energy: -0.001 local terms energy: -161.129441 where: bonds (distance) C4'-P energy: -25.042 bonds (distance) P-C4' energy: -29.412 flat angles C4'-P-C4' energy: -32.467 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -52.145 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -573.570788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.570788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.133617 (E_RNA) where: Base-Base interactions energy: -415.017 where: short stacking energy: -156.673 Base-Backbone interact. energy: -0.795 local terms energy: -160.919124 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -26.046 flat angles C4'-P-C4' energy: -36.865 flat angles P-C4'-P energy: -26.664 tors. eta vs tors. theta energy: -46.800 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.597 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -587.037318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.037318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.532190 (E_RNA) where: Base-Base interactions energy: -428.847 where: short stacking energy: -160.527 Base-Backbone interact. energy: -0.003 local terms energy: -158.682712 where: bonds (distance) C4'-P energy: -34.982 bonds (distance) P-C4' energy: -18.109 flat angles C4'-P-C4' energy: -30.203 flat angles P-C4'-P energy: -26.684 tors. eta vs tors. theta energy: -48.705 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -527.641234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.641234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.340981 (E_RNA) where: Base-Base interactions energy: -391.115 where: short stacking energy: -146.395 Base-Backbone interact. energy: -0.044 local terms energy: -140.182393 where: bonds (distance) C4'-P energy: -19.240 bonds (distance) P-C4' energy: -28.762 flat angles C4'-P-C4' energy: -32.375 flat angles P-C4'-P energy: -20.563 tors. eta vs tors. theta energy: -39.242 Dist. restrs. and SS energy: 3.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -512.128126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.128126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.091301 (E_RNA) where: Base-Base interactions energy: -374.961 where: short stacking energy: -140.891 Base-Backbone interact. energy: 0.022 local terms energy: -138.152511 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -27.724 flat angles C4'-P-C4' energy: -29.629 flat angles P-C4'-P energy: -17.830 tors. eta vs tors. theta energy: -38.582 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -525.205760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.205760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.071685 (E_RNA) where: Base-Base interactions energy: -383.552 where: short stacking energy: -144.441 Base-Backbone interact. energy: -0.084 local terms energy: -142.435530 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -27.281 flat angles C4'-P-C4' energy: -31.782 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -37.577 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -524.705443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.705443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.016976 (E_RNA) where: Base-Base interactions energy: -396.040 where: short stacking energy: -150.029 Base-Backbone interact. energy: 7.019 local terms energy: -135.996094 where: bonds (distance) C4'-P energy: -19.340 bonds (distance) P-C4' energy: -18.146 flat angles C4'-P-C4' energy: -34.231 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -40.021 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -514.602882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.602882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.629919 (E_RNA) where: Base-Base interactions energy: -389.519 where: short stacking energy: -144.203 Base-Backbone interact. energy: 0.430 local terms energy: -126.541029 where: bonds (distance) C4'-P energy: -22.705 bonds (distance) P-C4' energy: -21.469 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -10.645 tors. eta vs tors. theta energy: -39.860 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -386.420718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.420718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.088557 (E_RNA) where: Base-Base interactions energy: -297.257 where: short stacking energy: -119.965 Base-Backbone interact. energy: -0.290 local terms energy: -106.541473 where: bonds (distance) C4'-P energy: -19.938 bonds (distance) P-C4' energy: -18.331 flat angles C4'-P-C4' energy: -22.617 flat angles P-C4'-P energy: -16.986 tors. eta vs tors. theta energy: -28.670 Dist. restrs. and SS energy: 17.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -608.615941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.615941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.680035 (E_RNA) where: Base-Base interactions energy: -443.784 where: short stacking energy: -172.260 Base-Backbone interact. energy: -0.001 local terms energy: -164.894347 where: bonds (distance) C4'-P energy: -30.627 bonds (distance) P-C4' energy: -26.134 flat angles C4'-P-C4' energy: -33.499 flat angles P-C4'-P energy: -24.119 tors. eta vs tors. theta energy: -50.515 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -594.201828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.201828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.741414 (E_RNA) where: Base-Base interactions energy: -443.181 where: short stacking energy: -170.873 Base-Backbone interact. energy: -0.002 local terms energy: -151.558006 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -22.353 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -49.405 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -580.982796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.982796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.218649 (E_RNA) where: Base-Base interactions energy: -421.550 where: short stacking energy: -162.437 Base-Backbone interact. energy: -0.313 local terms energy: -163.725501 where: bonds (distance) C4'-P energy: -33.189 bonds (distance) P-C4' energy: -26.262 flat angles C4'-P-C4' energy: -33.911 flat angles P-C4'-P energy: -24.241 tors. eta vs tors. theta energy: -46.124 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.370 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -585.068125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.068125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.503477 (E_RNA) where: Base-Base interactions energy: -437.542 where: short stacking energy: -165.337 Base-Backbone interact. energy: -0.423 local terms energy: -147.539245 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -25.627 flat angles P-C4'-P energy: -23.851 tors. eta vs tors. theta energy: -49.466 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -532.564537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.564537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.953859 (E_RNA) where: Base-Base interactions energy: -392.249 where: short stacking energy: -143.040 Base-Backbone interact. energy: -0.457 local terms energy: -140.247727 where: bonds (distance) C4'-P energy: -28.036 bonds (distance) P-C4' energy: -22.083 flat angles C4'-P-C4' energy: -27.315 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -40.683 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -529.880991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.880991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.557266 (E_RNA) where: Base-Base interactions energy: -385.680 where: short stacking energy: -144.841 Base-Backbone interact. energy: -0.461 local terms energy: -145.415764 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -23.713 flat angles C4'-P-C4' energy: -31.831 flat angles P-C4'-P energy: -29.413 tors. eta vs tors. theta energy: -39.169 Dist. restrs. and SS energy: 1.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -514.073387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.073387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.043438 (E_RNA) where: Base-Base interactions energy: -386.656 where: short stacking energy: -148.896 Base-Backbone interact. energy: 2.217 local terms energy: -130.604445 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -23.590 flat angles C4'-P-C4' energy: -30.867 flat angles P-C4'-P energy: -13.485 tors. eta vs tors. theta energy: -36.449 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -521.326025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.326025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.650974 (E_RNA) where: Base-Base interactions energy: -393.319 where: short stacking energy: -142.177 Base-Backbone interact. energy: 0.668 local terms energy: -129.000715 where: bonds (distance) C4'-P energy: -22.818 bonds (distance) P-C4' energy: -27.719 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -11.112 tors. eta vs tors. theta energy: -37.372 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -506.298394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.298394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.013684 (E_RNA) where: Base-Base interactions energy: -376.366 where: short stacking energy: -135.576 Base-Backbone interact. energy: -0.189 local terms energy: -130.458557 where: bonds (distance) C4'-P energy: -29.734 bonds (distance) P-C4' energy: -18.454 flat angles C4'-P-C4' energy: -23.946 flat angles P-C4'-P energy: -23.850 tors. eta vs tors. theta energy: -34.474 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -388.243463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.243463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.438229 (E_RNA) where: Base-Base interactions energy: -285.424 where: short stacking energy: -108.273 Base-Backbone interact. energy: -1.142 local terms energy: -108.871853 where: bonds (distance) C4'-P energy: -19.451 bonds (distance) P-C4' energy: -18.536 flat angles C4'-P-C4' energy: -20.337 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: -31.540 Dist. restrs. and SS energy: 7.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -615.687871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.687871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.848650 (E_RNA) where: Base-Base interactions energy: -443.405 where: short stacking energy: -173.828 Base-Backbone interact. energy: -0.001 local terms energy: -172.442953 where: bonds (distance) C4'-P energy: -28.035 bonds (distance) P-C4' energy: -32.485 flat angles C4'-P-C4' energy: -34.300 flat angles P-C4'-P energy: -26.996 tors. eta vs tors. theta energy: -50.627 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -607.730945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.730945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.872355 (E_RNA) where: Base-Base interactions energy: -441.210 where: short stacking energy: -166.923 Base-Backbone interact. energy: -0.003 local terms energy: -166.659369 where: bonds (distance) C4'-P energy: -29.058 bonds (distance) P-C4' energy: -33.036 flat angles C4'-P-C4' energy: -31.778 flat angles P-C4'-P energy: -20.252 tors. eta vs tors. theta energy: -52.536 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -598.137784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.137784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.407168 (E_RNA) where: Base-Base interactions energy: -442.427 where: short stacking energy: -173.240 Base-Backbone interact. energy: -0.005 local terms energy: -155.975631 where: bonds (distance) C4'-P energy: -25.476 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -29.563 flat angles P-C4'-P energy: -24.182 tors. eta vs tors. theta energy: -49.957 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -574.169233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.169233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.369082 (E_RNA) where: Base-Base interactions energy: -417.932 where: short stacking energy: -155.436 Base-Backbone interact. energy: -0.519 local terms energy: -155.917268 where: bonds (distance) C4'-P energy: -27.574 bonds (distance) P-C4' energy: -23.249 flat angles C4'-P-C4' energy: -32.324 flat angles P-C4'-P energy: -26.458 tors. eta vs tors. theta energy: -46.311 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -519.616910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.616910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.248860 (E_RNA) where: Base-Base interactions energy: -388.761 where: short stacking energy: -140.832 Base-Backbone interact. energy: -2.118 local terms energy: -130.369278 where: bonds (distance) C4'-P energy: -19.401 bonds (distance) P-C4' energy: -30.089 flat angles C4'-P-C4' energy: -24.064 flat angles P-C4'-P energy: -17.927 tors. eta vs tors. theta energy: -38.888 Dist. restrs. and SS energy: 1.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -509.281407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.281407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.514882 (E_RNA) where: Base-Base interactions energy: -375.368 where: short stacking energy: -146.542 Base-Backbone interact. energy: -0.670 local terms energy: -135.476282 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -25.927 flat angles C4'-P-C4' energy: -26.247 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -37.011 Dist. restrs. and SS energy: 2.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -530.195946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.195946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.706364 (E_RNA) where: Base-Base interactions energy: -404.538 where: short stacking energy: -145.826 Base-Backbone interact. energy: 1.541 local terms energy: -127.709338 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -19.466 flat angles C4'-P-C4' energy: -23.115 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -40.453 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -516.061203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.061203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.701540 (E_RNA) where: Base-Base interactions energy: -384.745 where: short stacking energy: -138.600 Base-Backbone interact. energy: -0.464 local terms energy: -131.492955 where: bonds (distance) C4'-P energy: -19.003 bonds (distance) P-C4' energy: -29.013 flat angles C4'-P-C4' energy: -25.222 flat angles P-C4'-P energy: -20.644 tors. eta vs tors. theta energy: -37.612 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -500.405547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.405547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.057475 (E_RNA) where: Base-Base interactions energy: -380.632 where: short stacking energy: -138.914 Base-Backbone interact. energy: -0.776 local terms energy: -119.650276 where: bonds (distance) C4'-P energy: -16.554 bonds (distance) P-C4' energy: -26.007 flat angles C4'-P-C4' energy: -24.213 flat angles P-C4'-P energy: -15.271 tors. eta vs tors. theta energy: -37.606 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -369.455468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.455468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.515614 (E_RNA) where: Base-Base interactions energy: -258.126 where: short stacking energy: -92.640 Base-Backbone interact. energy: 1.447 local terms energy: -123.836625 where: bonds (distance) C4'-P energy: -20.610 bonds (distance) P-C4' energy: -27.970 flat angles C4'-P-C4' energy: -26.835 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -29.086 Dist. restrs. and SS energy: 11.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -608.348845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.348845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.503311 (E_RNA) where: Base-Base interactions energy: -439.416 where: short stacking energy: -171.356 Base-Backbone interact. energy: -0.002 local terms energy: -169.084898 where: bonds (distance) C4'-P energy: -30.921 bonds (distance) P-C4' energy: -33.306 flat angles C4'-P-C4' energy: -31.067 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -50.965 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -599.829713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.829713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.119937 (E_RNA) where: Base-Base interactions energy: -437.604 where: short stacking energy: -171.796 Base-Backbone interact. energy: -0.239 local terms energy: -162.276990 where: bonds (distance) C4'-P energy: -29.838 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -33.177 flat angles P-C4'-P energy: -23.992 tors. eta vs tors. theta energy: -50.592 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -606.504080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.504080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.555306 (E_RNA) where: Base-Base interactions energy: -440.883 where: short stacking energy: -170.262 Base-Backbone interact. energy: -0.000 local terms energy: -165.950448 where: bonds (distance) C4'-P energy: -19.762 bonds (distance) P-C4' energy: -31.703 flat angles C4'-P-C4' energy: -35.439 flat angles P-C4'-P energy: -27.525 tors. eta vs tors. theta energy: -51.522 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -558.783362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.783362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.159127 (E_RNA) where: Base-Base interactions energy: -408.537 where: short stacking energy: -148.561 Base-Backbone interact. energy: -1.066 local terms energy: -149.556511 where: bonds (distance) C4'-P energy: -27.188 bonds (distance) P-C4' energy: -26.912 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -41.536 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -564.429716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.429716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.774713 (E_RNA) where: Base-Base interactions energy: -422.779 where: short stacking energy: -162.146 Base-Backbone interact. energy: -0.581 local terms energy: -141.414193 where: bonds (distance) C4'-P energy: -21.766 bonds (distance) P-C4' energy: -26.366 flat angles C4'-P-C4' energy: -31.283 flat angles P-C4'-P energy: -18.511 tors. eta vs tors. theta energy: -43.488 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -531.610504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.610504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.019063 (E_RNA) where: Base-Base interactions energy: -398.165 where: short stacking energy: -147.128 Base-Backbone interact. energy: 0.702 local terms energy: -134.556405 where: bonds (distance) C4'-P energy: -27.151 bonds (distance) P-C4' energy: -21.638 flat angles C4'-P-C4' energy: -28.963 flat angles P-C4'-P energy: -15.749 tors. eta vs tors. theta energy: -41.056 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -515.727300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.727300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.152253 (E_RNA) where: Base-Base interactions energy: -388.372 where: short stacking energy: -141.007 Base-Backbone interact. energy: 0.006 local terms energy: -127.786048 where: bonds (distance) C4'-P energy: -19.044 bonds (distance) P-C4' energy: -17.456 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -19.778 tors. eta vs tors. theta energy: -41.139 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -516.608131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.608131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.048907 (E_RNA) where: Base-Base interactions energy: -385.545 where: short stacking energy: -139.822 Base-Backbone interact. energy: 1.962 local terms energy: -133.465666 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -17.621 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -21.274 tors. eta vs tors. theta energy: -39.716 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -530.248612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.248612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.775462 (E_RNA) where: Base-Base interactions energy: -398.449 where: short stacking energy: -146.196 Base-Backbone interact. energy: -0.412 local terms energy: -131.914624 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -22.265 flat angles C4'-P-C4' energy: -27.929 flat angles P-C4'-P energy: -20.012 tors. eta vs tors. theta energy: -37.196 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -323.995958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.995958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.935384 (E_RNA) where: Base-Base interactions energy: -219.816 where: short stacking energy: -83.179 Base-Backbone interact. energy: -1.098 local terms energy: -113.021572 where: bonds (distance) C4'-P energy: -26.117 bonds (distance) P-C4' energy: -27.285 flat angles C4'-P-C4' energy: -20.688 flat angles P-C4'-P energy: -15.230 tors. eta vs tors. theta energy: -23.702 Dist. restrs. and SS energy: 9.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -628.809134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.809134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.058747 (E_RNA) where: Base-Base interactions energy: -456.586 where: short stacking energy: -181.515 Base-Backbone interact. energy: -0.004 local terms energy: -172.468932 where: bonds (distance) C4'-P energy: -26.276 bonds (distance) P-C4' energy: -29.674 flat angles C4'-P-C4' energy: -36.374 flat angles P-C4'-P energy: -29.531 tors. eta vs tors. theta energy: -50.615 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -602.212433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.212433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.281573 (E_RNA) where: Base-Base interactions energy: -439.116 where: short stacking energy: -170.688 Base-Backbone interact. energy: -0.001 local terms energy: -163.164557 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -25.197 flat angles C4'-P-C4' energy: -33.388 flat angles P-C4'-P energy: -26.511 tors. eta vs tors. theta energy: -52.981 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -599.523537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.523537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.770863 (E_RNA) where: Base-Base interactions energy: -441.023 where: short stacking energy: -173.707 Base-Backbone interact. energy: -0.004 local terms energy: -158.743238 where: bonds (distance) C4'-P energy: -28.417 bonds (distance) P-C4' energy: -22.816 flat angles C4'-P-C4' energy: -34.615 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -51.333 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -553.005252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.005252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.770866 (E_RNA) where: Base-Base interactions energy: -409.163 where: short stacking energy: -160.225 Base-Backbone interact. energy: 6.431 local terms energy: -151.039382 where: bonds (distance) C4'-P energy: -30.122 bonds (distance) P-C4' energy: -28.190 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -42.072 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -566.200200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.200200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.713102 (E_RNA) where: Base-Base interactions energy: -413.964 where: short stacking energy: -157.326 Base-Backbone interact. energy: -0.482 local terms energy: -152.538478 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -32.233 flat angles C4'-P-C4' energy: -28.822 flat angles P-C4'-P energy: -22.072 tors. eta vs tors. theta energy: -46.277 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -537.776453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.776453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.248548 (E_RNA) where: Base-Base interactions energy: -400.625 where: short stacking energy: -149.970 Base-Backbone interact. energy: -0.073 local terms energy: -137.550504 where: bonds (distance) C4'-P energy: -25.323 bonds (distance) P-C4' energy: -29.011 flat angles C4'-P-C4' energy: -23.279 flat angles P-C4'-P energy: -19.182 tors. eta vs tors. theta energy: -40.755 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -510.999243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.999243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.385156 (E_RNA) where: Base-Base interactions energy: -372.678 where: short stacking energy: -140.223 Base-Backbone interact. energy: 1.804 local terms energy: -141.511503 where: bonds (distance) C4'-P energy: -23.447 bonds (distance) P-C4' energy: -26.267 flat angles C4'-P-C4' energy: -32.396 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -36.275 Dist. restrs. and SS energy: 1.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -519.080801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.080801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.047873 (E_RNA) where: Base-Base interactions energy: -386.521 where: short stacking energy: -149.327 Base-Backbone interact. energy: 0.744 local terms energy: -134.271169 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -25.216 flat angles C4'-P-C4' energy: -27.182 flat angles P-C4'-P energy: -19.456 tors. eta vs tors. theta energy: -36.498 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -501.093595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.093595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.865535 (E_RNA) where: Base-Base interactions energy: -370.625 where: short stacking energy: -138.052 Base-Backbone interact. energy: -0.325 local terms energy: -130.915328 where: bonds (distance) C4'-P energy: -16.340 bonds (distance) P-C4' energy: -20.046 flat angles C4'-P-C4' energy: -32.947 flat angles P-C4'-P energy: -20.045 tors. eta vs tors. theta energy: -41.538 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -355.282567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.282567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.628822 (E_RNA) where: Base-Base interactions energy: -262.274 where: short stacking energy: -108.251 Base-Backbone interact. energy: 10.370 local terms energy: -112.725403 where: bonds (distance) C4'-P energy: -17.199 bonds (distance) P-C4' energy: -17.101 flat angles C4'-P-C4' energy: -28.680 flat angles P-C4'-P energy: -16.855 tors. eta vs tors. theta energy: -32.890 Dist. restrs. and SS energy: 9.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -622.483691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.483691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.690032 (E_RNA) where: Base-Base interactions energy: -451.881 where: short stacking energy: -173.993 Base-Backbone interact. energy: -0.001 local terms energy: -170.808155 where: bonds (distance) C4'-P energy: -26.438 bonds (distance) P-C4' energy: -29.680 flat angles C4'-P-C4' energy: -33.034 flat angles P-C4'-P energy: -29.252 tors. eta vs tors. theta energy: -52.404 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -611.128593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.128593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.194630 (E_RNA) where: Base-Base interactions energy: -444.637 where: short stacking energy: -173.063 Base-Backbone interact. energy: -0.041 local terms energy: -166.560712 where: bonds (distance) C4'-P energy: -30.980 bonds (distance) P-C4' energy: -26.854 flat angles C4'-P-C4' energy: -34.781 flat angles P-C4'-P energy: -25.297 tors. eta vs tors. theta energy: -48.649 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -588.104486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.104486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.229844 (E_RNA) where: Base-Base interactions energy: -431.495 where: short stacking energy: -170.320 Base-Backbone interact. energy: -0.294 local terms energy: -157.555023 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -21.086 tors. eta vs tors. theta energy: -49.598 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.114 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -573.256124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.256124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.327835 (E_RNA) where: Base-Base interactions energy: -417.044 where: short stacking energy: -156.297 Base-Backbone interact. energy: -0.978 local terms energy: -155.306305 where: bonds (distance) C4'-P energy: -26.456 bonds (distance) P-C4' energy: -26.670 flat angles C4'-P-C4' energy: -34.062 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -47.516 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -533.045724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.045724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.631693 (E_RNA) where: Base-Base interactions energy: -387.890 where: short stacking energy: -146.991 Base-Backbone interact. energy: 1.189 local terms energy: -146.931115 where: bonds (distance) C4'-P energy: -28.495 bonds (distance) P-C4' energy: -22.263 flat angles C4'-P-C4' energy: -32.632 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -41.076 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -522.464246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.464246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.881814 (E_RNA) where: Base-Base interactions energy: -381.724 where: short stacking energy: -141.799 Base-Backbone interact. energy: 1.664 local terms energy: -143.821373 where: bonds (distance) C4'-P energy: -27.684 bonds (distance) P-C4' energy: -20.316 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -39.927 Dist. restrs. and SS energy: 1.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -516.537381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.537381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.776820 (E_RNA) where: Base-Base interactions energy: -387.203 where: short stacking energy: -142.189 Base-Backbone interact. energy: 1.567 local terms energy: -131.140745 where: bonds (distance) C4'-P energy: -26.515 bonds (distance) P-C4' energy: -18.025 flat angles C4'-P-C4' energy: -26.943 flat angles P-C4'-P energy: -21.308 tors. eta vs tors. theta energy: -38.350 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -504.944036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.944036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.501578 (E_RNA) where: Base-Base interactions energy: -382.473 where: short stacking energy: -143.873 Base-Backbone interact. energy: 0.217 local terms energy: -123.245958 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -26.336 flat angles C4'-P-C4' energy: -17.256 flat angles P-C4'-P energy: -19.638 tors. eta vs tors. theta energy: -37.966 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -482.639501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.639501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.034412 (E_RNA) where: Base-Base interactions energy: -365.183 where: short stacking energy: -137.211 Base-Backbone interact. energy: 1.860 local terms energy: -119.711445 where: bonds (distance) C4'-P energy: -20.430 bonds (distance) P-C4' energy: -22.914 flat angles C4'-P-C4' energy: -25.453 flat angles P-C4'-P energy: -15.972 tors. eta vs tors. theta energy: -34.942 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -345.610762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.610762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.700655 (E_RNA) where: Base-Base interactions energy: -260.431 where: short stacking energy: -93.379 Base-Backbone interact. energy: 4.814 local terms energy: -99.083691 where: bonds (distance) C4'-P energy: -21.839 bonds (distance) P-C4' energy: -14.751 flat angles C4'-P-C4' energy: -26.853 flat angles P-C4'-P energy: -12.989 tors. eta vs tors. theta energy: -22.652 Dist. restrs. and SS energy: 9.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -610.947818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.947818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.074704 (E_RNA) where: Base-Base interactions energy: -443.295 where: short stacking energy: -165.687 Base-Backbone interact. energy: -0.000 local terms energy: -168.381165 where: bonds (distance) C4'-P energy: -27.850 bonds (distance) P-C4' energy: -29.501 flat angles C4'-P-C4' energy: -32.712 flat angles P-C4'-P energy: -27.776 tors. eta vs tors. theta energy: -50.542 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.602 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -595.592576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.592576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.724791 (E_RNA) where: Base-Base interactions energy: -442.545 where: short stacking energy: -169.933 Base-Backbone interact. energy: -0.001 local terms energy: -153.178273 where: bonds (distance) C4'-P energy: -21.391 bonds (distance) P-C4' energy: -29.564 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -20.786 tors. eta vs tors. theta energy: -50.451 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -581.896661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.896661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.106831 (E_RNA) where: Base-Base interactions energy: -425.212 where: short stacking energy: -161.612 Base-Backbone interact. energy: -1.214 local terms energy: -155.738379 where: bonds (distance) C4'-P energy: -30.778 bonds (distance) P-C4' energy: -28.661 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -46.179 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -589.011106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.011106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.118696 (E_RNA) where: Base-Base interactions energy: -429.941 where: short stacking energy: -164.536 Base-Backbone interact. energy: -0.003 local terms energy: -159.933857 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -28.477 flat angles C4'-P-C4' energy: -32.062 flat angles P-C4'-P energy: -26.904 tors. eta vs tors. theta energy: -48.591 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.759 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -542.538802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.538802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.077534 (E_RNA) where: Base-Base interactions energy: -396.679 where: short stacking energy: -149.103 Base-Backbone interact. energy: 2.118 local terms energy: -148.516603 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -30.981 flat angles C4'-P-C4' energy: -27.333 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -41.639 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -529.545908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.545908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.369178 (E_RNA) where: Base-Base interactions energy: -390.815 where: short stacking energy: -143.695 Base-Backbone interact. energy: -0.782 local terms energy: -138.772019 where: bonds (distance) C4'-P energy: -24.990 bonds (distance) P-C4' energy: -23.016 flat angles C4'-P-C4' energy: -27.156 flat angles P-C4'-P energy: -24.254 tors. eta vs tors. theta energy: -39.356 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -494.372190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.372190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.178305 (E_RNA) where: Base-Base interactions energy: -357.982 where: short stacking energy: -134.132 Base-Backbone interact. energy: -0.018 local terms energy: -139.177771 where: bonds (distance) C4'-P energy: -22.122 bonds (distance) P-C4' energy: -25.840 flat angles C4'-P-C4' energy: -26.960 flat angles P-C4'-P energy: -24.618 tors. eta vs tors. theta energy: -39.637 Dist. restrs. and SS energy: 2.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -510.815931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.815931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.957187 (E_RNA) where: Base-Base interactions energy: -375.155 where: short stacking energy: -140.165 Base-Backbone interact. energy: 1.367 local terms energy: -138.169555 where: bonds (distance) C4'-P energy: -28.744 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -29.205 flat angles P-C4'-P energy: -13.941 tors. eta vs tors. theta energy: -39.255 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -483.400980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.400980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.401531 (E_RNA) where: Base-Base interactions energy: -360.415 where: short stacking energy: -128.429 Base-Backbone interact. energy: -0.173 local terms energy: -123.813221 where: bonds (distance) C4'-P energy: -22.954 bonds (distance) P-C4' energy: -23.084 flat angles C4'-P-C4' energy: -22.852 flat angles P-C4'-P energy: -17.049 tors. eta vs tors. theta energy: -37.875 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -333.283179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.283179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.754650 (E_RNA) where: Base-Base interactions energy: -229.208 where: short stacking energy: -81.722 Base-Backbone interact. energy: 0.888 local terms energy: -116.434998 where: bonds (distance) C4'-P energy: -24.242 bonds (distance) P-C4' energy: -26.060 flat angles C4'-P-C4' energy: -29.721 flat angles P-C4'-P energy: -14.023 tors. eta vs tors. theta energy: -22.389 Dist. restrs. and SS energy: 11.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -604.990074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.990074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.210914 (E_RNA) where: Base-Base interactions energy: -442.816 where: short stacking energy: -172.601 Base-Backbone interact. energy: -0.239 local terms energy: -162.156018 where: bonds (distance) C4'-P energy: -28.159 bonds (distance) P-C4' energy: -31.858 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -49.753 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -601.514205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.514205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.587239 (E_RNA) where: Base-Base interactions energy: -436.928 where: short stacking energy: -166.020 Base-Backbone interact. energy: -0.003 local terms energy: -164.655689 where: bonds (distance) C4'-P energy: -23.971 bonds (distance) P-C4' energy: -31.823 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -27.515 tors. eta vs tors. theta energy: -49.537 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -580.615217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.615217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.817184 (E_RNA) where: Base-Base interactions energy: -418.027 where: short stacking energy: -158.602 Base-Backbone interact. energy: -0.388 local terms energy: -162.401966 where: bonds (distance) C4'-P energy: -28.252 bonds (distance) P-C4' energy: -29.710 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -27.076 tors. eta vs tors. theta energy: -46.397 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -581.701483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.701483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.929282 (E_RNA) where: Base-Base interactions energy: -427.886 where: short stacking energy: -163.798 Base-Backbone interact. energy: -0.011 local terms energy: -154.032806 where: bonds (distance) C4'-P energy: -29.007 bonds (distance) P-C4' energy: -30.596 flat angles C4'-P-C4' energy: -23.651 flat angles P-C4'-P energy: -24.362 tors. eta vs tors. theta energy: -46.418 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -536.504223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.504223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.217749 (E_RNA) where: Base-Base interactions energy: -396.937 where: short stacking energy: -145.115 Base-Backbone interact. energy: 1.897 local terms energy: -142.177778 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -22.154 flat angles C4'-P-C4' energy: -31.214 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -42.687 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -511.559083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.559083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.814826 (E_RNA) where: Base-Base interactions energy: -366.902 where: short stacking energy: -142.358 Base-Backbone interact. energy: -0.028 local terms energy: -146.884337 where: bonds (distance) C4'-P energy: -27.168 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -19.531 tors. eta vs tors. theta energy: -40.181 Dist. restrs. and SS energy: 2.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -510.282911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.282911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.397564 (E_RNA) where: Base-Base interactions energy: -382.601 where: short stacking energy: -141.353 Base-Backbone interact. energy: -0.366 local terms energy: -128.430679 where: bonds (distance) C4'-P energy: -26.743 bonds (distance) P-C4' energy: -22.359 flat angles C4'-P-C4' energy: -24.282 flat angles P-C4'-P energy: -16.400 tors. eta vs tors. theta energy: -38.646 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -514.724801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.724801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.249879 (E_RNA) where: Base-Base interactions energy: -378.886 where: short stacking energy: -145.221 Base-Backbone interact. energy: 1.697 local terms energy: -140.060269 where: bonds (distance) C4'-P energy: -21.516 bonds (distance) P-C4' energy: -26.392 flat angles C4'-P-C4' energy: -27.597 flat angles P-C4'-P energy: -24.338 tors. eta vs tors. theta energy: -40.216 Dist. restrs. and SS energy: 2.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -476.856298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.856298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.189139 (E_RNA) where: Base-Base interactions energy: -358.199 where: short stacking energy: -134.057 Base-Backbone interact. energy: -0.607 local terms energy: -122.382538 where: bonds (distance) C4'-P energy: -19.895 bonds (distance) P-C4' energy: -28.779 flat angles C4'-P-C4' energy: -27.177 flat angles P-C4'-P energy: -13.910 tors. eta vs tors. theta energy: -32.622 Dist. restrs. and SS energy: 4.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -409.797640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.797640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.769756 (E_RNA) where: Base-Base interactions energy: -310.402 where: short stacking energy: -120.472 Base-Backbone interact. energy: -1.333 local terms energy: -104.034774 where: bonds (distance) C4'-P energy: -15.694 bonds (distance) P-C4' energy: -21.415 flat angles C4'-P-C4' energy: -22.302 flat angles P-C4'-P energy: -15.721 tors. eta vs tors. theta energy: -28.902 Dist. restrs. and SS energy: 5.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -611.709143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.709143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.049315 (E_RNA) where: Base-Base interactions energy: -448.770 where: short stacking energy: -174.710 Base-Backbone interact. energy: -0.000 local terms energy: -163.279101 where: bonds (distance) C4'-P energy: -22.238 bonds (distance) P-C4' energy: -33.887 flat angles C4'-P-C4' energy: -29.230 flat angles P-C4'-P energy: -25.987 tors. eta vs tors. theta energy: -51.937 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -597.555055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.555055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.754211 (E_RNA) where: Base-Base interactions energy: -441.395 where: short stacking energy: -165.693 Base-Backbone interact. energy: 1.014 local terms energy: -158.915977 where: bonds (distance) C4'-P energy: -25.540 bonds (distance) P-C4' energy: -30.270 flat angles C4'-P-C4' energy: -32.350 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: -47.953 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.542 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -600.120225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.120225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.348900 (E_RNA) where: Base-Base interactions energy: -443.047 where: short stacking energy: -168.571 Base-Backbone interact. energy: -0.163 local terms energy: -157.138854 where: bonds (distance) C4'-P energy: -22.437 bonds (distance) P-C4' energy: -32.924 flat angles C4'-P-C4' energy: -26.292 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -52.647 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -567.658259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.658259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.933693 (E_RNA) where: Base-Base interactions energy: -421.160 where: short stacking energy: -164.279 Base-Backbone interact. energy: -0.948 local terms energy: -145.825869 where: bonds (distance) C4'-P energy: -22.572 bonds (distance) P-C4' energy: -30.382 flat angles C4'-P-C4' energy: -27.776 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -43.162 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -516.330931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.330931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.044539 (E_RNA) where: Base-Base interactions energy: -382.041 where: short stacking energy: -146.570 Base-Backbone interact. energy: -0.171 local terms energy: -135.832511 where: bonds (distance) C4'-P energy: -20.671 bonds (distance) P-C4' energy: -21.595 flat angles C4'-P-C4' energy: -29.269 flat angles P-C4'-P energy: -22.329 tors. eta vs tors. theta energy: -41.969 Dist. restrs. and SS energy: 1.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -529.153623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.153623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.826610 (E_RNA) where: Base-Base interactions energy: -391.815 where: short stacking energy: -142.710 Base-Backbone interact. energy: 0.065 local terms energy: -138.076847 where: bonds (distance) C4'-P energy: -20.773 bonds (distance) P-C4' energy: -28.301 flat angles C4'-P-C4' energy: -32.509 flat angles P-C4'-P energy: -15.617 tors. eta vs tors. theta energy: -40.878 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -502.547845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.547845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.501893 (E_RNA) where: Base-Base interactions energy: -370.447 where: short stacking energy: -147.867 Base-Backbone interact. energy: -0.415 local terms energy: -132.639109 where: bonds (distance) C4'-P energy: -15.153 bonds (distance) P-C4' energy: -26.554 flat angles C4'-P-C4' energy: -31.488 flat angles P-C4'-P energy: -20.806 tors. eta vs tors. theta energy: -38.639 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -510.967051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.967051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.116278 (E_RNA) where: Base-Base interactions energy: -387.118 where: short stacking energy: -145.154 Base-Backbone interact. energy: 5.473 local terms energy: -130.471913 where: bonds (distance) C4'-P energy: -25.060 bonds (distance) P-C4' energy: -20.395 flat angles C4'-P-C4' energy: -29.294 flat angles P-C4'-P energy: -16.242 tors. eta vs tors. theta energy: -39.481 Dist. restrs. and SS energy: 1.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -404.925389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.925389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.359040 (E_RNA) where: Base-Base interactions energy: -308.477 where: short stacking energy: -105.571 Base-Backbone interact. energy: -0.659 local terms energy: -101.223739 where: bonds (distance) C4'-P energy: -10.184 bonds (distance) P-C4' energy: -21.077 flat angles C4'-P-C4' energy: -27.708 flat angles P-C4'-P energy: -17.706 tors. eta vs tors. theta energy: -24.550 Dist. restrs. and SS energy: 5.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -471.892121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.892121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.923417 (E_RNA) where: Base-Base interactions energy: -347.224 where: short stacking energy: -120.960 Base-Backbone interact. energy: -0.050 local terms energy: -126.650051 where: bonds (distance) C4'-P energy: -25.110 bonds (distance) P-C4' energy: -23.694 flat angles C4'-P-C4' energy: -29.912 flat angles P-C4'-P energy: -14.191 tors. eta vs tors. theta energy: -33.743 Dist. restrs. and SS energy: 2.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -613.146564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.146564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.349416 (E_RNA) where: Base-Base interactions energy: -449.183 where: short stacking energy: -176.987 Base-Backbone interact. energy: -0.282 local terms energy: -163.884255 where: bonds (distance) C4'-P energy: -23.830 bonds (distance) P-C4' energy: -29.089 flat angles C4'-P-C4' energy: -33.301 flat angles P-C4'-P energy: -26.617 tors. eta vs tors. theta energy: -51.047 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -604.493146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.493146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.587020 (E_RNA) where: Base-Base interactions energy: -443.672 where: short stacking energy: -172.938 Base-Backbone interact. energy: -0.000 local terms energy: -160.914553 where: bonds (distance) C4'-P energy: -24.502 bonds (distance) P-C4' energy: -33.077 flat angles C4'-P-C4' energy: -33.633 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: -49.240 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -599.362875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.362875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.521460 (E_RNA) where: Base-Base interactions energy: -432.650 where: short stacking energy: -162.857 Base-Backbone interact. energy: -0.016 local terms energy: -166.855739 where: bonds (distance) C4'-P energy: -30.560 bonds (distance) P-C4' energy: -26.746 flat angles C4'-P-C4' energy: -34.511 flat angles P-C4'-P energy: -24.770 tors. eta vs tors. theta energy: -50.269 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -535.124579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.124579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.911281 (E_RNA) where: Base-Base interactions energy: -393.675 where: short stacking energy: -145.723 Base-Backbone interact. energy: 2.831 local terms energy: -145.066889 where: bonds (distance) C4'-P energy: -25.695 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -30.007 flat angles P-C4'-P energy: -25.825 tors. eta vs tors. theta energy: -38.508 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -560.072488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.072488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.465515 (E_RNA) where: Base-Base interactions energy: -416.063 where: short stacking energy: -156.474 Base-Backbone interact. energy: -0.611 local terms energy: -143.791605 where: bonds (distance) C4'-P energy: -24.599 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -27.581 flat angles P-C4'-P energy: -19.485 tors. eta vs tors. theta energy: -43.882 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -531.096896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.096896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.707004 (E_RNA) where: Base-Base interactions energy: -395.943 where: short stacking energy: -143.407 Base-Backbone interact. energy: 2.366 local terms energy: -139.129663 where: bonds (distance) C4'-P energy: -20.438 bonds (distance) P-C4' energy: -27.135 flat angles C4'-P-C4' energy: -29.187 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -41.185 Dist. restrs. and SS energy: 1.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -505.993436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.993436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.927564 (E_RNA) where: Base-Base interactions energy: -379.790 where: short stacking energy: -147.280 Base-Backbone interact. energy: 0.758 local terms energy: -129.896094 where: bonds (distance) C4'-P energy: -21.223 bonds (distance) P-C4' energy: -20.095 flat angles C4'-P-C4' energy: -30.908 flat angles P-C4'-P energy: -19.938 tors. eta vs tors. theta energy: -37.732 Dist. restrs. and SS energy: 2.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -512.257803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.257803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.935996 (E_RNA) where: Base-Base interactions energy: -378.281 where: short stacking energy: -141.275 Base-Backbone interact. energy: -0.762 local terms energy: -135.893944 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -24.890 flat angles C4'-P-C4' energy: -25.995 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -39.318 Dist. restrs. and SS energy: 2.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -423.243918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.243918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.974039 (E_RNA) where: Base-Base interactions energy: -314.238 where: short stacking energy: -109.554 Base-Backbone interact. energy: 1.265 local terms energy: -116.001852 where: bonds (distance) C4'-P energy: -17.260 bonds (distance) P-C4' energy: -28.503 flat angles C4'-P-C4' energy: -27.257 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -24.086 Dist. restrs. and SS energy: 5.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -483.737753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.737753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.080807 (E_RNA) where: Base-Base interactions energy: -362.682 where: short stacking energy: -133.789 Base-Backbone interact. energy: 1.670 local terms energy: -126.068107 where: bonds (distance) C4'-P energy: -20.825 bonds (distance) P-C4' energy: -25.822 flat angles C4'-P-C4' energy: -22.648 flat angles P-C4'-P energy: -16.317 tors. eta vs tors. theta energy: -40.456 Dist. restrs. and SS energy: 3.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -609.359216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.359216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.533964 (E_RNA) where: Base-Base interactions energy: -448.281 where: short stacking energy: -174.421 Base-Backbone interact. energy: -0.001 local terms energy: -161.252291 where: bonds (distance) C4'-P energy: -28.493 bonds (distance) P-C4' energy: -25.542 flat angles C4'-P-C4' energy: -32.286 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: -50.700 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -599.320341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.320341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.568906 (E_RNA) where: Base-Base interactions energy: -442.652 where: short stacking energy: -171.845 Base-Backbone interact. energy: -0.001 local terms energy: -156.915846 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -26.724 flat angles C4'-P-C4' energy: -31.318 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -49.894 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -603.723800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.723800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.943409 (E_RNA) where: Base-Base interactions energy: -436.381 where: short stacking energy: -166.952 Base-Backbone interact. energy: -0.001 local terms energy: -168.943304 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -31.278 flat angles C4'-P-C4' energy: -36.813 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: -51.128 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.381 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -531.602140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.602140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.824635 (E_RNA) where: Base-Base interactions energy: -395.889 where: short stacking energy: -147.379 Base-Backbone interact. energy: -0.414 local terms energy: -137.521528 where: bonds (distance) C4'-P energy: -19.831 bonds (distance) P-C4' energy: -30.429 flat angles C4'-P-C4' energy: -25.616 flat angles P-C4'-P energy: -20.906 tors. eta vs tors. theta energy: -40.740 Dist. restrs. and SS energy: 2.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -555.276112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.276112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.819748 (E_RNA) where: Base-Base interactions energy: -410.608 where: short stacking energy: -155.954 Base-Backbone interact. energy: -0.241 local terms energy: -144.971389 where: bonds (distance) C4'-P energy: -30.471 bonds (distance) P-C4' energy: -21.247 flat angles C4'-P-C4' energy: -29.286 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -42.849 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -521.481109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.481109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.214284 (E_RNA) where: Base-Base interactions energy: -394.154 where: short stacking energy: -147.803 Base-Backbone interact. energy: 0.853 local terms energy: -128.913492 where: bonds (distance) C4'-P energy: -23.920 bonds (distance) P-C4' energy: -21.272 flat angles C4'-P-C4' energy: -26.221 flat angles P-C4'-P energy: -14.756 tors. eta vs tors. theta energy: -42.744 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -530.654867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.654867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.209599 (E_RNA) where: Base-Base interactions energy: -395.262 where: short stacking energy: -144.512 Base-Backbone interact. energy: -1.627 local terms energy: -134.320656 where: bonds (distance) C4'-P energy: -26.814 bonds (distance) P-C4' energy: -21.290 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -15.563 tors. eta vs tors. theta energy: -39.571 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -504.977855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.977855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.590146 (E_RNA) where: Base-Base interactions energy: -369.426 where: short stacking energy: -137.052 Base-Backbone interact. energy: -0.468 local terms energy: -135.696585 where: bonds (distance) C4'-P energy: -21.427 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -18.876 tors. eta vs tors. theta energy: -38.206 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -476.192879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.192879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.353400 (E_RNA) where: Base-Base interactions energy: -350.954 where: short stacking energy: -131.205 Base-Backbone interact. energy: -0.506 local terms energy: -125.893382 where: bonds (distance) C4'-P energy: -21.755 bonds (distance) P-C4' energy: -27.033 flat angles C4'-P-C4' energy: -22.908 flat angles P-C4'-P energy: -17.711 tors. eta vs tors. theta energy: -36.486 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -401.855672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.855672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.872235 (E_RNA) where: Base-Base interactions energy: -293.336 where: short stacking energy: -109.030 Base-Backbone interact. energy: 1.091 local terms energy: -114.627458 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -24.820 flat angles C4'-P-C4' energy: -29.122 flat angles P-C4'-P energy: -10.541 tors. eta vs tors. theta energy: -24.382 Dist. restrs. and SS energy: 5.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -608.659906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.659906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.156659 (E_RNA) where: Base-Base interactions energy: -442.997 where: short stacking energy: -173.979 Base-Backbone interact. energy: -0.122 local terms energy: -166.036958 where: bonds (distance) C4'-P energy: -28.070 bonds (distance) P-C4' energy: -31.072 flat angles C4'-P-C4' energy: -32.423 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -51.448 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -610.846634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.846634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.074381 (E_RNA) where: Base-Base interactions energy: -438.614 where: short stacking energy: -171.134 Base-Backbone interact. energy: 0.815 local terms energy: -173.541799 where: bonds (distance) C4'-P energy: -33.493 bonds (distance) P-C4' energy: -30.507 flat angles C4'-P-C4' energy: -32.642 flat angles P-C4'-P energy: -24.929 tors. eta vs tors. theta energy: -51.970 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -597.572827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.572827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.924841 (E_RNA) where: Base-Base interactions energy: -432.159 where: short stacking energy: -165.439 Base-Backbone interact. energy: -0.413 local terms energy: -165.732867 where: bonds (distance) C4'-P energy: -26.455 bonds (distance) P-C4' energy: -24.564 flat angles C4'-P-C4' energy: -35.700 flat angles P-C4'-P energy: -28.927 tors. eta vs tors. theta energy: -50.086 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -574.889497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.889497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.279913 (E_RNA) where: Base-Base interactions energy: -418.049 where: short stacking energy: -154.849 Base-Backbone interact. energy: -0.275 local terms energy: -157.778965 where: bonds (distance) C4'-P energy: -30.657 bonds (distance) P-C4' energy: -30.249 flat angles C4'-P-C4' energy: -29.840 flat angles P-C4'-P energy: -20.579 tors. eta vs tors. theta energy: -46.454 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.823 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -530.346633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.346633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.157163 (E_RNA) where: Base-Base interactions energy: -391.033 where: short stacking energy: -143.986 Base-Backbone interact. energy: 4.152 local terms energy: -147.276711 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -33.402 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -37.749 Dist. restrs. and SS energy: 3.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -532.884152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.884152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.125423 (E_RNA) where: Base-Base interactions energy: -386.951 where: short stacking energy: -145.019 Base-Backbone interact. energy: -2.140 local terms energy: -145.034173 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -24.785 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -23.942 tors. eta vs tors. theta energy: -40.906 Dist. restrs. and SS energy: 1.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -504.588310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.588310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.667199 (E_RNA) where: Base-Base interactions energy: -373.849 where: short stacking energy: -140.541 Base-Backbone interact. energy: 6.046 local terms energy: -138.864169 where: bonds (distance) C4'-P energy: -23.086 bonds (distance) P-C4' energy: -28.548 flat angles C4'-P-C4' energy: -30.035 flat angles P-C4'-P energy: -19.705 tors. eta vs tors. theta energy: -37.490 Dist. restrs. and SS energy: 2.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -490.398272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.398272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.037839 (E_RNA) where: Base-Base interactions energy: -364.539 where: short stacking energy: -135.988 Base-Backbone interact. energy: 2.352 local terms energy: -129.850491 where: bonds (distance) C4'-P energy: -18.800 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -31.903 flat angles P-C4'-P energy: -16.417 tors. eta vs tors. theta energy: -37.586 Dist. restrs. and SS energy: 1.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -493.378786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.378786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.912679 (E_RNA) where: Base-Base interactions energy: -361.851 where: short stacking energy: -140.716 Base-Backbone interact. energy: 3.709 local terms energy: -139.770613 where: bonds (distance) C4'-P energy: -30.607 bonds (distance) P-C4' energy: -19.088 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -19.087 tors. eta vs tors. theta energy: -40.003 Dist. restrs. and SS energy: 4.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -405.323039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.323039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.786955 (E_RNA) where: Base-Base interactions energy: -295.515 where: short stacking energy: -106.098 Base-Backbone interact. energy: -0.081 local terms energy: -115.190489 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -24.707 flat angles P-C4'-P energy: -15.974 tors. eta vs tors. theta energy: -26.835 Dist. restrs. and SS energy: 5.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -614.832938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.832938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.079896 (E_RNA) where: Base-Base interactions energy: -453.350 where: short stacking energy: -177.424 Base-Backbone interact. energy: -0.157 local terms energy: -161.572478 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -30.636 flat angles C4'-P-C4' energy: -33.706 flat angles P-C4'-P energy: -19.733 tors. eta vs tors. theta energy: -51.801 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -592.213261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.213261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.579210 (E_RNA) where: Base-Base interactions energy: -428.954 where: short stacking energy: -163.853 Base-Backbone interact. energy: -0.001 local terms energy: -163.624020 where: bonds (distance) C4'-P energy: -27.602 bonds (distance) P-C4' energy: -28.892 flat angles C4'-P-C4' energy: -31.743 flat angles P-C4'-P energy: -25.595 tors. eta vs tors. theta energy: -49.793 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -580.195188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.195188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.415378 (E_RNA) where: Base-Base interactions energy: -427.412 where: short stacking energy: -161.659 Base-Backbone interact. energy: -0.250 local terms energy: -152.753150 where: bonds (distance) C4'-P energy: -28.518 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -21.809 tors. eta vs tors. theta energy: -46.576 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -594.067366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.067366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.124295 (E_RNA) where: Base-Base interactions energy: -429.507 where: short stacking energy: -165.344 Base-Backbone interact. energy: -0.000 local terms energy: -164.616628 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -31.551 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -24.249 tors. eta vs tors. theta energy: -50.448 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -541.154728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.154728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.623165 (E_RNA) where: Base-Base interactions energy: -391.256 where: short stacking energy: -144.480 Base-Backbone interact. energy: -1.442 local terms energy: -149.925423 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -27.432 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -26.091 tors. eta vs tors. theta energy: -43.313 Dist. restrs. and SS energy: 1.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -509.627559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.627559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.625931 (E_RNA) where: Base-Base interactions energy: -378.702 where: short stacking energy: -140.560 Base-Backbone interact. energy: -0.017 local terms energy: -132.906526 where: bonds (distance) C4'-P energy: -24.047 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -28.719 flat angles P-C4'-P energy: -16.200 tors. eta vs tors. theta energy: -36.975 Dist. restrs. and SS energy: 1.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -521.694198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.694198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.283254 (E_RNA) where: Base-Base interactions energy: -372.838 where: short stacking energy: -135.095 Base-Backbone interact. energy: 0.423 local terms energy: -153.868965 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -32.528 flat angles C4'-P-C4' energy: -33.358 flat angles P-C4'-P energy: -19.955 tors. eta vs tors. theta energy: -41.331 Dist. restrs. and SS energy: 4.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -488.396040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.396040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.234722 (E_RNA) where: Base-Base interactions energy: -368.833 where: short stacking energy: -128.543 Base-Backbone interact. energy: -0.491 local terms energy: -119.910559 where: bonds (distance) C4'-P energy: -17.347 bonds (distance) P-C4' energy: -22.200 flat angles C4'-P-C4' energy: -27.109 flat angles P-C4'-P energy: -18.569 tors. eta vs tors. theta energy: -34.685 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -490.627536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.627536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.639805 (E_RNA) where: Base-Base interactions energy: -372.717 where: short stacking energy: -143.015 Base-Backbone interact. energy: 2.586 local terms energy: -121.508865 where: bonds (distance) C4'-P energy: -13.532 bonds (distance) P-C4' energy: -21.987 flat angles C4'-P-C4' energy: -28.495 flat angles P-C4'-P energy: -21.036 tors. eta vs tors. theta energy: -36.459 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -404.658795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.658795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.162740 (E_RNA) where: Base-Base interactions energy: -300.411 where: short stacking energy: -110.376 Base-Backbone interact. energy: -0.729 local terms energy: -110.023159 where: bonds (distance) C4'-P energy: -19.731 bonds (distance) P-C4' energy: -26.015 flat angles C4'-P-C4' energy: -24.073 flat angles P-C4'-P energy: -15.551 tors. eta vs tors. theta energy: -24.653 Dist. restrs. and SS energy: 6.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -616.686702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.686702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.751271 (E_RNA) where: Base-Base interactions energy: -449.870 where: short stacking energy: -173.611 Base-Backbone interact. energy: -0.000 local terms energy: -166.881282 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -29.759 flat angles C4'-P-C4' energy: -35.023 flat angles P-C4'-P energy: -26.782 tors. eta vs tors. theta energy: -50.168 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -599.499798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.499798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.766224 (E_RNA) where: Base-Base interactions energy: -441.643 where: short stacking energy: -174.439 Base-Backbone interact. energy: -0.001 local terms energy: -158.122469 where: bonds (distance) C4'-P energy: -22.095 bonds (distance) P-C4' energy: -28.764 flat angles C4'-P-C4' energy: -32.819 flat angles P-C4'-P energy: -25.589 tors. eta vs tors. theta energy: -48.856 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -576.976618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.976618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.122259 (E_RNA) where: Base-Base interactions energy: -432.597 where: short stacking energy: -164.724 Base-Backbone interact. energy: -0.305 local terms energy: -144.220551 where: bonds (distance) C4'-P energy: -19.616 bonds (distance) P-C4' energy: -25.018 flat angles C4'-P-C4' energy: -30.249 flat angles P-C4'-P energy: -24.633 tors. eta vs tors. theta energy: -44.704 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -587.445939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.445939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.067876 (E_RNA) where: Base-Base interactions energy: -421.503 where: short stacking energy: -160.837 Base-Backbone interact. energy: -0.003 local terms energy: -166.562724 where: bonds (distance) C4'-P energy: -32.363 bonds (distance) P-C4' energy: -30.038 flat angles C4'-P-C4' energy: -28.854 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -51.113 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -536.447344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.447344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.897811 (E_RNA) where: Base-Base interactions energy: -400.338 where: short stacking energy: -147.985 Base-Backbone interact. energy: 1.476 local terms energy: -138.036111 where: bonds (distance) C4'-P energy: -27.211 bonds (distance) P-C4' energy: -18.837 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -22.295 tors. eta vs tors. theta energy: -38.647 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -505.481266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.481266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.052022 (E_RNA) where: Base-Base interactions energy: -366.744 where: short stacking energy: -141.740 Base-Backbone interact. energy: 0.253 local terms energy: -140.632154 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -28.910 flat angles C4'-P-C4' energy: -29.522 flat angles P-C4'-P energy: -20.169 tors. eta vs tors. theta energy: -37.907 Dist. restrs. and SS energy: 1.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -516.096824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.096824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.556414 (E_RNA) where: Base-Base interactions energy: -375.620 where: short stacking energy: -135.066 Base-Backbone interact. energy: -0.160 local terms energy: -141.776777 where: bonds (distance) C4'-P energy: -27.036 bonds (distance) P-C4' energy: -26.809 flat angles C4'-P-C4' energy: -30.021 flat angles P-C4'-P energy: -21.987 tors. eta vs tors. theta energy: -35.923 Dist. restrs. and SS energy: 1.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -508.573353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.573353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.071295 (E_RNA) where: Base-Base interactions energy: -384.459 where: short stacking energy: -147.470 Base-Backbone interact. energy: -0.342 local terms energy: -124.269897 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -19.777 flat angles C4'-P-C4' energy: -24.668 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: -35.447 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -489.729311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.729311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.004136 (E_RNA) where: Base-Base interactions energy: -358.597 where: short stacking energy: -136.493 Base-Backbone interact. energy: -0.346 local terms energy: -136.060697 where: bonds (distance) C4'-P energy: -21.272 bonds (distance) P-C4' energy: -26.090 flat angles C4'-P-C4' energy: -32.180 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: -36.875 Dist. restrs. and SS energy: 5.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -394.168708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.168708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.615766 (E_RNA) where: Base-Base interactions energy: -295.132 where: short stacking energy: -98.796 Base-Backbone interact. energy: -0.586 local terms energy: -103.898447 where: bonds (distance) C4'-P energy: -19.582 bonds (distance) P-C4' energy: -19.385 flat angles C4'-P-C4' energy: -22.918 flat angles P-C4'-P energy: -14.358 tors. eta vs tors. theta energy: -27.656 Dist. restrs. and SS energy: 5.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -608.440788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.440788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.613787 (E_RNA) where: Base-Base interactions energy: -443.328 where: short stacking energy: -173.948 Base-Backbone interact. energy: -0.157 local terms energy: -166.041594 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -35.712 flat angles P-C4'-P energy: -25.770 tors. eta vs tors. theta energy: -50.102 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.913 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -603.399655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.399655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.951308 (E_RNA) where: Base-Base interactions energy: -435.776 where: short stacking energy: -172.681 Base-Backbone interact. energy: -0.292 local terms energy: -167.882820 where: bonds (distance) C4'-P energy: -29.699 bonds (distance) P-C4' energy: -28.825 flat angles C4'-P-C4' energy: -31.749 flat angles P-C4'-P energy: -25.575 tors. eta vs tors. theta energy: -52.035 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -601.565674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.565674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.669424 (E_RNA) where: Base-Base interactions energy: -439.567 where: short stacking energy: -172.255 Base-Backbone interact. energy: -0.546 local terms energy: -161.556527 where: bonds (distance) C4'-P energy: -30.366 bonds (distance) P-C4' energy: -30.200 flat angles C4'-P-C4' energy: -29.402 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -50.640 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -567.016793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.016793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.198585 (E_RNA) where: Base-Base interactions energy: -420.215 where: short stacking energy: -157.789 Base-Backbone interact. energy: -0.158 local terms energy: -146.825670 where: bonds (distance) C4'-P energy: -29.534 bonds (distance) P-C4' energy: -23.398 flat angles C4'-P-C4' energy: -27.688 flat angles P-C4'-P energy: -20.380 tors. eta vs tors. theta energy: -45.826 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -523.947660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.947660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.188428 (E_RNA) where: Base-Base interactions energy: -390.375 where: short stacking energy: -149.499 Base-Backbone interact. energy: -0.625 local terms energy: -134.188522 where: bonds (distance) C4'-P energy: -20.491 bonds (distance) P-C4' energy: -23.537 flat angles C4'-P-C4' energy: -32.307 flat angles P-C4'-P energy: -21.377 tors. eta vs tors. theta energy: -36.476 Dist. restrs. and SS energy: 1.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -521.221657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.221657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.705351 (E_RNA) where: Base-Base interactions energy: -386.792 where: short stacking energy: -141.823 Base-Backbone interact. energy: -0.401 local terms energy: -134.512266 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -27.733 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -20.333 tors. eta vs tors. theta energy: -39.533 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -513.139396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.139396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.624793 (E_RNA) where: Base-Base interactions energy: -383.871 where: short stacking energy: -139.625 Base-Backbone interact. energy: 5.244 local terms energy: -135.998455 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -21.882 flat angles C4'-P-C4' energy: -32.793 flat angles P-C4'-P energy: -18.295 tors. eta vs tors. theta energy: -35.982 Dist. restrs. and SS energy: 1.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -505.666302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.666302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.024048 (E_RNA) where: Base-Base interactions energy: -370.487 where: short stacking energy: -123.546 Base-Backbone interact. energy: 1.514 local terms energy: -137.050367 where: bonds (distance) C4'-P energy: -20.563 bonds (distance) P-C4' energy: -28.217 flat angles C4'-P-C4' energy: -25.832 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -40.171 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -483.566787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.566787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.830814 (E_RNA) where: Base-Base interactions energy: -365.026 where: short stacking energy: -137.958 Base-Backbone interact. energy: -0.106 local terms energy: -120.699365 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -21.711 flat angles C4'-P-C4' energy: -14.708 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: -36.803 Dist. restrs. and SS energy: 2.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -413.132477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.132477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.728050 (E_RNA) where: Base-Base interactions energy: -305.830 where: short stacking energy: -116.913 Base-Backbone interact. energy: 4.267 local terms energy: -117.164704 where: bonds (distance) C4'-P energy: -17.883 bonds (distance) P-C4' energy: -28.171 flat angles C4'-P-C4' energy: -28.278 flat angles P-C4'-P energy: -13.183 tors. eta vs tors. theta energy: -29.649 Dist. restrs. and SS energy: 5.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -609.783916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.783916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.209816 (E_RNA) where: Base-Base interactions energy: -449.022 where: short stacking energy: -175.665 Base-Backbone interact. energy: -0.000 local terms energy: -161.187663 where: bonds (distance) C4'-P energy: -25.060 bonds (distance) P-C4' energy: -26.586 flat angles C4'-P-C4' energy: -34.584 flat angles P-C4'-P energy: -26.268 tors. eta vs tors. theta energy: -48.690 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -607.317204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.317204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.411140 (E_RNA) where: Base-Base interactions energy: -443.888 where: short stacking energy: -170.454 Base-Backbone interact. energy: -0.178 local terms energy: -163.345185 where: bonds (distance) C4'-P energy: -31.190 bonds (distance) P-C4' energy: -26.377 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -24.493 tors. eta vs tors. theta energy: -51.542 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -615.214952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.214952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.356249 (E_RNA) where: Base-Base interactions energy: -448.413 where: short stacking energy: -173.801 Base-Backbone interact. energy: -0.000 local terms energy: -166.942903 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -32.796 flat angles C4'-P-C4' energy: -35.457 flat angles P-C4'-P energy: -25.499 tors. eta vs tors. theta energy: -50.625 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -533.342428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.342428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.753061 (E_RNA) where: Base-Base interactions energy: -397.318 where: short stacking energy: -144.882 Base-Backbone interact. energy: -0.170 local terms energy: -138.265883 where: bonds (distance) C4'-P energy: -25.358 bonds (distance) P-C4' energy: -26.767 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -22.021 tors. eta vs tors. theta energy: -36.059 Dist. restrs. and SS energy: 2.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -560.839862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.839862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.105252 (E_RNA) where: Base-Base interactions energy: -413.798 where: short stacking energy: -152.683 Base-Backbone interact. energy: 0.356 local terms energy: -147.662339 where: bonds (distance) C4'-P energy: -29.849 bonds (distance) P-C4' energy: -23.324 flat angles C4'-P-C4' energy: -27.752 flat angles P-C4'-P energy: -23.491 tors. eta vs tors. theta energy: -43.246 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -503.410947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.410947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.144138 (E_RNA) where: Base-Base interactions energy: -375.772 where: short stacking energy: -145.779 Base-Backbone interact. energy: -0.327 local terms energy: -129.044440 where: bonds (distance) C4'-P energy: -19.346 bonds (distance) P-C4' energy: -27.218 flat angles C4'-P-C4' energy: -34.066 flat angles P-C4'-P energy: -11.430 tors. eta vs tors. theta energy: -36.984 Dist. restrs. and SS energy: 1.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -528.962327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.962327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.428815 (E_RNA) where: Base-Base interactions energy: -399.165 where: short stacking energy: -143.984 Base-Backbone interact. energy: 1.617 local terms energy: -131.881072 where: bonds (distance) C4'-P energy: -20.386 bonds (distance) P-C4' energy: -14.011 flat angles C4'-P-C4' energy: -31.725 flat angles P-C4'-P energy: -23.776 tors. eta vs tors. theta energy: -41.983 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -494.996164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.996164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.084425 (E_RNA) where: Base-Base interactions energy: -373.679 where: short stacking energy: -141.035 Base-Backbone interact. energy: 1.031 local terms energy: -123.437108 where: bonds (distance) C4'-P energy: -19.468 bonds (distance) P-C4' energy: -24.435 flat angles C4'-P-C4' energy: -25.005 flat angles P-C4'-P energy: -18.900 tors. eta vs tors. theta energy: -35.629 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -504.668541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.668541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.982497 (E_RNA) where: Base-Base interactions energy: -380.805 where: short stacking energy: -136.373 Base-Backbone interact. energy: -0.253 local terms energy: -123.924114 where: bonds (distance) C4'-P energy: -19.505 bonds (distance) P-C4' energy: -23.776 flat angles C4'-P-C4' energy: -29.007 flat angles P-C4'-P energy: -12.395 tors. eta vs tors. theta energy: -39.240 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -414.411253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.411253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.463908 (E_RNA) where: Base-Base interactions energy: -299.383 where: short stacking energy: -100.280 Base-Backbone interact. energy: -0.511 local terms energy: -119.570102 where: bonds (distance) C4'-P energy: -33.190 bonds (distance) P-C4' energy: -24.019 flat angles C4'-P-C4' energy: -20.827 flat angles P-C4'-P energy: -17.167 tors. eta vs tors. theta energy: -24.368 Dist. restrs. and SS energy: 5.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -607.465699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.465699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.686078 (E_RNA) where: Base-Base interactions energy: -439.915 where: short stacking energy: -170.750 Base-Backbone interact. energy: -0.400 local terms energy: -167.371187 where: bonds (distance) C4'-P energy: -31.951 bonds (distance) P-C4' energy: -27.580 flat angles C4'-P-C4' energy: -34.520 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: -49.535 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -606.067189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.067189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.391064 (E_RNA) where: Base-Base interactions energy: -442.862 where: short stacking energy: -169.283 Base-Backbone interact. energy: -0.000 local terms energy: -163.529223 where: bonds (distance) C4'-P energy: -27.961 bonds (distance) P-C4' energy: -22.532 flat angles C4'-P-C4' energy: -34.487 flat angles P-C4'-P energy: -26.826 tors. eta vs tors. theta energy: -51.723 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -600.025871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.025871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.419721 (E_RNA) where: Base-Base interactions energy: -436.636 where: short stacking energy: -163.375 Base-Backbone interact. energy: -0.000 local terms energy: -164.309680 where: bonds (distance) C4'-P energy: -22.932 bonds (distance) P-C4' energy: -30.945 flat angles C4'-P-C4' energy: -33.874 flat angles P-C4'-P energy: -25.220 tors. eta vs tors. theta energy: -51.339 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.526 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -522.693570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.693570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.704120 (E_RNA) where: Base-Base interactions energy: -389.626 where: short stacking energy: -142.482 Base-Backbone interact. energy: -0.091 local terms energy: -134.987383 where: bonds (distance) C4'-P energy: -28.162 bonds (distance) P-C4' energy: -29.166 flat angles C4'-P-C4' energy: -24.725 flat angles P-C4'-P energy: -15.450 tors. eta vs tors. theta energy: -37.484 Dist. restrs. and SS energy: 2.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -528.203564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.203564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.470769 (E_RNA) where: Base-Base interactions energy: -399.186 where: short stacking energy: -143.233 Base-Backbone interact. energy: -0.740 local terms energy: -128.545580 where: bonds (distance) C4'-P energy: -29.634 bonds (distance) P-C4' energy: -14.572 flat angles C4'-P-C4' energy: -29.418 flat angles P-C4'-P energy: -16.486 tors. eta vs tors. theta energy: -38.435 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -556.708918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.708918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.290054 (E_RNA) where: Base-Base interactions energy: -414.361 where: short stacking energy: -159.565 Base-Backbone interact. energy: -0.847 local terms energy: -142.082284 where: bonds (distance) C4'-P energy: -24.248 bonds (distance) P-C4' energy: -17.198 flat angles C4'-P-C4' energy: -29.150 flat angles P-C4'-P energy: -25.329 tors. eta vs tors. theta energy: -46.157 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -513.571809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.571809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.058940 (E_RNA) where: Base-Base interactions energy: -390.366 where: short stacking energy: -149.416 Base-Backbone interact. energy: -0.588 local terms energy: -124.105149 where: bonds (distance) C4'-P energy: -20.765 bonds (distance) P-C4' energy: -19.530 flat angles C4'-P-C4' energy: -27.397 flat angles P-C4'-P energy: -18.245 tors. eta vs tors. theta energy: -38.167 Dist. restrs. and SS energy: 1.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -512.195494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.195494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.740118 (E_RNA) where: Base-Base interactions energy: -390.005 where: short stacking energy: -142.073 Base-Backbone interact. energy: 1.953 local terms energy: -124.688403 where: bonds (distance) C4'-P energy: -16.287 bonds (distance) P-C4' energy: -20.748 flat angles C4'-P-C4' energy: -31.967 flat angles P-C4'-P energy: -14.697 tors. eta vs tors. theta energy: -40.988 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -489.195285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.195285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.510580 (E_RNA) where: Base-Base interactions energy: -363.371 where: short stacking energy: -138.199 Base-Backbone interact. energy: -0.739 local terms energy: -130.400779 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -22.448 flat angles C4'-P-C4' energy: -28.936 flat angles P-C4'-P energy: -18.074 tors. eta vs tors. theta energy: -38.012 Dist. restrs. and SS energy: 5.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -409.748951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.748951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.380379 (E_RNA) where: Base-Base interactions energy: -301.451 where: short stacking energy: -116.292 Base-Backbone interact. energy: 0.156 local terms energy: -116.085185 where: bonds (distance) C4'-P energy: -17.487 bonds (distance) P-C4' energy: -22.210 flat angles C4'-P-C4' energy: -29.135 flat angles P-C4'-P energy: -17.954 tors. eta vs tors. theta energy: -29.300 Dist. restrs. and SS energy: 7.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -604.842075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.842075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.068188 (E_RNA) where: Base-Base interactions energy: -439.206 where: short stacking energy: -169.969 Base-Backbone interact. energy: -0.020 local terms energy: -165.842906 where: bonds (distance) C4'-P energy: -25.495 bonds (distance) P-C4' energy: -32.876 flat angles C4'-P-C4' energy: -32.978 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -50.730 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -609.340829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.340829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.472499 (E_RNA) where: Base-Base interactions energy: -440.225 where: short stacking energy: -170.340 Base-Backbone interact. energy: -0.531 local terms energy: -168.716322 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -32.494 flat angles C4'-P-C4' energy: -34.060 flat angles P-C4'-P energy: -24.266 tors. eta vs tors. theta energy: -51.087 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -605.251638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.251638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.446739 (E_RNA) where: Base-Base interactions energy: -442.906 where: short stacking energy: -174.154 Base-Backbone interact. energy: -0.003 local terms energy: -162.537705 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -28.435 flat angles C4'-P-C4' energy: -31.725 flat angles P-C4'-P energy: -24.600 tors. eta vs tors. theta energy: -50.719 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -529.452867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.452867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.584018 (E_RNA) where: Base-Base interactions energy: -394.635 where: short stacking energy: -148.694 Base-Backbone interact. energy: 2.151 local terms energy: -138.099919 where: bonds (distance) C4'-P energy: -29.161 bonds (distance) P-C4' energy: -25.028 flat angles C4'-P-C4' energy: -23.890 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -38.334 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -528.681507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.681507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.613092 (E_RNA) where: Base-Base interactions energy: -395.703 where: short stacking energy: -150.782 Base-Backbone interact. energy: 2.658 local terms energy: -136.568580 where: bonds (distance) C4'-P energy: -17.466 bonds (distance) P-C4' energy: -25.833 flat angles C4'-P-C4' energy: -33.369 flat angles P-C4'-P energy: -18.352 tors. eta vs tors. theta energy: -41.548 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -558.052731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.052731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.356564 (E_RNA) where: Base-Base interactions energy: -413.387 where: short stacking energy: -154.955 Base-Backbone interact. energy: -0.469 local terms energy: -144.500657 where: bonds (distance) C4'-P energy: -29.985 bonds (distance) P-C4' energy: -22.169 flat angles C4'-P-C4' energy: -24.959 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -42.776 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -519.024991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.024991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.663889 (E_RNA) where: Base-Base interactions energy: -380.655 where: short stacking energy: -140.626 Base-Backbone interact. energy: 2.976 local terms energy: -141.984872 where: bonds (distance) C4'-P energy: -24.599 bonds (distance) P-C4' energy: -28.741 flat angles C4'-P-C4' energy: -27.943 flat angles P-C4'-P energy: -17.064 tors. eta vs tors. theta energy: -43.637 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -511.070313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.070313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.098211 (E_RNA) where: Base-Base interactions energy: -381.265 where: short stacking energy: -140.838 Base-Backbone interact. energy: -0.793 local terms energy: -130.039742 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -15.336 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -20.853 tors. eta vs tors. theta energy: -39.372 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -521.087730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.087730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.413316 (E_RNA) where: Base-Base interactions energy: -394.628 where: short stacking energy: -149.743 Base-Backbone interact. energy: 1.227 local terms energy: -128.012534 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -16.733 flat angles C4'-P-C4' energy: -26.849 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -38.941 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -414.311910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.311910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.984319 (E_RNA) where: Base-Base interactions energy: -318.573 where: short stacking energy: -109.712 Base-Backbone interact. energy: 1.841 local terms energy: -99.252163 where: bonds (distance) C4'-P energy: -24.435 bonds (distance) P-C4' energy: -16.051 flat angles C4'-P-C4' energy: -20.379 flat angles P-C4'-P energy: -12.106 tors. eta vs tors. theta energy: -26.282 Dist. restrs. and SS energy: 1.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -599.591495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.591495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.917165 (E_RNA) where: Base-Base interactions energy: -437.078 where: short stacking energy: -164.846 Base-Backbone interact. energy: -0.011 local terms energy: -162.827857 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -26.731 flat angles C4'-P-C4' energy: -32.768 flat angles P-C4'-P energy: -26.461 tors. eta vs tors. theta energy: -49.681 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -605.659948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.659948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.038857 (E_RNA) where: Base-Base interactions energy: -437.971 where: short stacking energy: -167.492 Base-Backbone interact. energy: -0.004 local terms energy: -168.063457 where: bonds (distance) C4'-P energy: -31.750 bonds (distance) P-C4' energy: -32.104 flat angles C4'-P-C4' energy: -31.703 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: -50.544 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -605.334012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.334012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.440622 (E_RNA) where: Base-Base interactions energy: -449.637 where: short stacking energy: -175.387 Base-Backbone interact. energy: -0.000 local terms energy: -155.803596 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -23.872 flat angles C4'-P-C4' energy: -32.632 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -50.321 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -532.181134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.181134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.169644 (E_RNA) where: Base-Base interactions energy: -387.108 where: short stacking energy: -139.873 Base-Backbone interact. energy: 1.037 local terms energy: -147.098517 where: bonds (distance) C4'-P energy: -25.044 bonds (distance) P-C4' energy: -29.990 flat angles C4'-P-C4' energy: -30.171 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: -40.482 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -557.922778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.922778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.195875 (E_RNA) where: Base-Base interactions energy: -414.071 where: short stacking energy: -154.828 Base-Backbone interact. energy: -0.284 local terms energy: -144.773459 where: bonds (distance) C4'-P energy: -21.651 bonds (distance) P-C4' energy: -29.629 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -19.624 tors. eta vs tors. theta energy: -43.919 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.932 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -532.053136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.053136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.604273 (E_RNA) where: Base-Base interactions energy: -389.185 where: short stacking energy: -140.631 Base-Backbone interact. energy: 1.141 local terms energy: -144.560188 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -29.267 flat angles C4'-P-C4' energy: -31.066 flat angles P-C4'-P energy: -20.187 tors. eta vs tors. theta energy: -40.206 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -519.748417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.748417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.536241 (E_RNA) where: Base-Base interactions energy: -382.783 where: short stacking energy: -141.145 Base-Backbone interact. energy: 2.862 local terms energy: -140.615673 where: bonds (distance) C4'-P energy: -18.816 bonds (distance) P-C4' energy: -29.049 flat angles C4'-P-C4' energy: -31.827 flat angles P-C4'-P energy: -19.073 tors. eta vs tors. theta energy: -41.851 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -516.326140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.326140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.263207 (E_RNA) where: Base-Base interactions energy: -386.195 where: short stacking energy: -145.895 Base-Backbone interact. energy: -0.443 local terms energy: -131.625065 where: bonds (distance) C4'-P energy: -15.245 bonds (distance) P-C4' energy: -25.732 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: -37.814 Dist. restrs. and SS energy: 1.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -419.429572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.429572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.832273 (E_RNA) where: Base-Base interactions energy: -320.976 where: short stacking energy: -116.044 Base-Backbone interact. energy: 1.311 local terms energy: -105.166998 where: bonds (distance) C4'-P energy: -19.988 bonds (distance) P-C4' energy: -15.947 flat angles C4'-P-C4' energy: -26.091 flat angles P-C4'-P energy: -18.517 tors. eta vs tors. theta energy: -24.624 Dist. restrs. and SS energy: 5.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -504.866964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.866964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.391173 (E_RNA) where: Base-Base interactions energy: -377.211 where: short stacking energy: -143.197 Base-Backbone interact. energy: -0.567 local terms energy: -127.613048 where: bonds (distance) C4'-P energy: -11.419 bonds (distance) P-C4' energy: -29.442 flat angles C4'-P-C4' energy: -30.210 flat angles P-C4'-P energy: -15.638 tors. eta vs tors. theta energy: -40.904 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -604.696833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.696833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.965308 (E_RNA) where: Base-Base interactions energy: -444.235 where: short stacking energy: -171.249 Base-Backbone interact. energy: 0.007 local terms energy: -160.737459 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -33.993 flat angles C4'-P-C4' energy: -32.488 flat angles P-C4'-P energy: -21.765 tors. eta vs tors. theta energy: -48.729 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -607.326399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.326399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.375834 (E_RNA) where: Base-Base interactions energy: -446.803 where: short stacking energy: -175.513 Base-Backbone interact. energy: -0.123 local terms energy: -160.450050 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -27.675 flat angles C4'-P-C4' energy: -32.851 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -50.086 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -595.173380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.173380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.303054 (E_RNA) where: Base-Base interactions energy: -437.665 where: short stacking energy: -168.393 Base-Backbone interact. energy: -0.005 local terms energy: -158.106749 where: bonds (distance) C4'-P energy: -25.888 bonds (distance) P-C4' energy: -29.564 flat angles C4'-P-C4' energy: -28.876 flat angles P-C4'-P energy: -23.224 tors. eta vs tors. theta energy: -50.554 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -566.537273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.537273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.765638 (E_RNA) where: Base-Base interactions energy: -420.292 where: short stacking energy: -158.693 Base-Backbone interact. energy: -0.234 local terms energy: -147.751055 where: bonds (distance) C4'-P energy: -25.931 bonds (distance) P-C4' energy: -27.772 flat angles C4'-P-C4' energy: -28.816 flat angles P-C4'-P energy: -22.334 tors. eta vs tors. theta energy: -42.899 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.512 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -528.163356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.163356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.939161 (E_RNA) where: Base-Base interactions energy: -398.605 where: short stacking energy: -148.830 Base-Backbone interact. energy: -0.393 local terms energy: -129.941161 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -21.917 flat angles C4'-P-C4' energy: -27.993 flat angles P-C4'-P energy: -17.564 tors. eta vs tors. theta energy: -40.787 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -516.708182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.708182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.041309 (E_RNA) where: Base-Base interactions energy: -373.527 where: short stacking energy: -130.221 Base-Backbone interact. energy: -0.653 local terms energy: -142.861429 where: bonds (distance) C4'-P energy: -23.377 bonds (distance) P-C4' energy: -28.122 flat angles C4'-P-C4' energy: -28.983 flat angles P-C4'-P energy: -25.676 tors. eta vs tors. theta energy: -36.703 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -532.460171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.460171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.179231 (E_RNA) where: Base-Base interactions energy: -395.532 where: short stacking energy: -145.877 Base-Backbone interact. energy: 1.111 local terms energy: -138.758033 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -20.634 flat angles C4'-P-C4' energy: -32.340 flat angles P-C4'-P energy: -22.792 tors. eta vs tors. theta energy: -39.009 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -519.833926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.833926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.199403 (E_RNA) where: Base-Base interactions energy: -381.585 where: short stacking energy: -143.070 Base-Backbone interact. energy: -0.402 local terms energy: -138.212287 where: bonds (distance) C4'-P energy: -29.181 bonds (distance) P-C4' energy: -30.109 flat angles C4'-P-C4' energy: -27.631 flat angles P-C4'-P energy: -17.200 tors. eta vs tors. theta energy: -34.091 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -434.818445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.818445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.914324 (E_RNA) where: Base-Base interactions energy: -316.016 where: short stacking energy: -115.464 Base-Backbone interact. energy: -0.841 local terms energy: -121.056830 where: bonds (distance) C4'-P energy: -26.339 bonds (distance) P-C4' energy: -26.814 flat angles C4'-P-C4' energy: -25.381 flat angles P-C4'-P energy: -17.061 tors. eta vs tors. theta energy: -25.462 Dist. restrs. and SS energy: 3.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -486.888280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.888280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.534801 (E_RNA) where: Base-Base interactions energy: -379.025 where: short stacking energy: -141.553 Base-Backbone interact. energy: 1.047 local terms energy: -109.556459 where: bonds (distance) C4'-P energy: -21.574 bonds (distance) P-C4' energy: -14.741 flat angles C4'-P-C4' energy: -20.548 flat angles P-C4'-P energy: -14.356 tors. eta vs tors. theta energy: -38.338 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -615.466767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.466767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.639057 (E_RNA) where: Base-Base interactions energy: -445.604 where: short stacking energy: -172.794 Base-Backbone interact. energy: -0.000 local terms energy: -170.034610 where: bonds (distance) C4'-P energy: -28.193 bonds (distance) P-C4' energy: -26.639 flat angles C4'-P-C4' energy: -35.625 flat angles P-C4'-P energy: -27.222 tors. eta vs tors. theta energy: -52.355 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -601.626215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.626215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.145602 (E_RNA) where: Base-Base interactions energy: -437.838 where: short stacking energy: -170.277 Base-Backbone interact. energy: -0.003 local terms energy: -164.305137 where: bonds (distance) C4'-P energy: -30.532 bonds (distance) P-C4' energy: -28.942 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -20.086 tors. eta vs tors. theta energy: -52.367 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -584.434718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.434718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.498076 (E_RNA) where: Base-Base interactions energy: -426.968 where: short stacking energy: -163.624 Base-Backbone interact. energy: -0.331 local terms energy: -157.198694 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -26.499 flat angles C4'-P-C4' energy: -33.842 flat angles P-C4'-P energy: -25.150 tors. eta vs tors. theta energy: -47.398 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -591.985108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.985108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.296979 (E_RNA) where: Base-Base interactions energy: -435.185 where: short stacking energy: -172.048 Base-Backbone interact. energy: -0.001 local terms energy: -157.111511 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -28.262 flat angles C4'-P-C4' energy: -27.734 flat angles P-C4'-P energy: -24.926 tors. eta vs tors. theta energy: -48.774 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -532.012118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.012118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.232179 (E_RNA) where: Base-Base interactions energy: -391.816 where: short stacking energy: -141.089 Base-Backbone interact. energy: 1.136 local terms energy: -144.032866 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -22.874 flat angles C4'-P-C4' energy: -32.798 flat angles P-C4'-P energy: -24.283 tors. eta vs tors. theta energy: -40.759 Dist. restrs. and SS energy: 1.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.481 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -531.409580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.409580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.022999 (E_RNA) where: Base-Base interactions energy: -389.860 where: short stacking energy: -145.945 Base-Backbone interact. energy: -0.256 local terms energy: -141.906931 where: bonds (distance) C4'-P energy: -24.265 bonds (distance) P-C4' energy: -27.028 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: -37.742 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -528.841060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.841060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.356102 (E_RNA) where: Base-Base interactions energy: -395.396 where: short stacking energy: -147.015 Base-Backbone interact. energy: 0.837 local terms energy: -134.796694 where: bonds (distance) C4'-P energy: -21.427 bonds (distance) P-C4' energy: -22.125 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -40.795 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -504.587197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.587197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.425958 (E_RNA) where: Base-Base interactions energy: -380.157 where: short stacking energy: -140.447 Base-Backbone interact. energy: -0.272 local terms energy: -125.997249 where: bonds (distance) C4'-P energy: -24.163 bonds (distance) P-C4' energy: -18.973 flat angles C4'-P-C4' energy: -24.869 flat angles P-C4'-P energy: -20.571 tors. eta vs tors. theta energy: -37.421 Dist. restrs. and SS energy: 1.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -511.752118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.752118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.090120 (E_RNA) where: Base-Base interactions energy: -385.034 where: short stacking energy: -144.449 Base-Backbone interact. energy: 0.243 local terms energy: -127.298717 where: bonds (distance) C4'-P energy: -22.023 bonds (distance) P-C4' energy: -21.800 flat angles C4'-P-C4' energy: -25.206 flat angles P-C4'-P energy: -18.161 tors. eta vs tors. theta energy: -40.110 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -415.083870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.083870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.658268 (E_RNA) where: Base-Base interactions energy: -290.384 where: short stacking energy: -103.312 Base-Backbone interact. energy: 0.823 local terms energy: -128.096716 where: bonds (distance) C4'-P energy: -23.076 bonds (distance) P-C4' energy: -29.843 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -18.156 tors. eta vs tors. theta energy: -27.249 Dist. restrs. and SS energy: 2.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -609.718873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.718873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.135516 (E_RNA) where: Base-Base interactions energy: -445.602 where: short stacking energy: -174.915 Base-Backbone interact. energy: -0.000 local terms energy: -164.532876 where: bonds (distance) C4'-P energy: -29.471 bonds (distance) P-C4' energy: -26.834 flat angles C4'-P-C4' energy: -33.725 flat angles P-C4'-P energy: -26.940 tors. eta vs tors. theta energy: -47.563 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -599.885757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.885757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.951530 (E_RNA) where: Base-Base interactions energy: -441.622 where: short stacking energy: -164.500 Base-Backbone interact. energy: -0.537 local terms energy: -157.792098 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -28.231 flat angles C4'-P-C4' energy: -33.222 flat angles P-C4'-P energy: -21.502 tors. eta vs tors. theta energy: -48.781 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -576.701399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.701399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.970188 (E_RNA) where: Base-Base interactions energy: -428.116 where: short stacking energy: -160.515 Base-Backbone interact. energy: -0.875 local terms energy: -147.978751 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -30.619 flat angles C4'-P-C4' energy: -26.918 flat angles P-C4'-P energy: -19.709 tors. eta vs tors. theta energy: -45.337 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -592.465397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.465397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.871410 (E_RNA) where: Base-Base interactions energy: -428.866 where: short stacking energy: -168.183 Base-Backbone interact. energy: -0.001 local terms energy: -164.004676 where: bonds (distance) C4'-P energy: -29.575 bonds (distance) P-C4' energy: -30.100 flat angles C4'-P-C4' energy: -34.098 flat angles P-C4'-P energy: -21.424 tors. eta vs tors. theta energy: -48.808 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -543.250853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.250853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.355183 (E_RNA) where: Base-Base interactions energy: -394.171 where: short stacking energy: -140.626 Base-Backbone interact. energy: -0.947 local terms energy: -150.435044 where: bonds (distance) C4'-P energy: -29.401 bonds (distance) P-C4' energy: -29.551 flat angles C4'-P-C4' energy: -29.361 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -40.407 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.197 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -528.061229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.061229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.849828 (E_RNA) where: Base-Base interactions energy: -387.654 where: short stacking energy: -141.590 Base-Backbone interact. energy: 3.775 local terms energy: -144.970058 where: bonds (distance) C4'-P energy: -23.938 bonds (distance) P-C4' energy: -25.243 flat angles C4'-P-C4' energy: -30.051 flat angles P-C4'-P energy: -25.707 tors. eta vs tors. theta energy: -40.030 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -534.576742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.576742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.903225 (E_RNA) where: Base-Base interactions energy: -402.336 where: short stacking energy: -153.436 Base-Backbone interact. energy: 0.548 local terms energy: -133.115866 where: bonds (distance) C4'-P energy: -21.500 bonds (distance) P-C4' energy: -24.613 flat angles C4'-P-C4' energy: -28.795 flat angles P-C4'-P energy: -18.349 tors. eta vs tors. theta energy: -39.860 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -515.305476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.305476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.069807 (E_RNA) where: Base-Base interactions energy: -389.242 where: short stacking energy: -143.517 Base-Backbone interact. energy: 2.509 local terms energy: -129.336936 where: bonds (distance) C4'-P energy: -20.258 bonds (distance) P-C4' energy: -22.048 flat angles C4'-P-C4' energy: -28.648 flat angles P-C4'-P energy: -19.545 tors. eta vs tors. theta energy: -38.838 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -487.137287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.137287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.979117 (E_RNA) where: Base-Base interactions energy: -368.849 where: short stacking energy: -133.425 Base-Backbone interact. energy: 0.842 local terms energy: -123.971812 where: bonds (distance) C4'-P energy: -20.251 bonds (distance) P-C4' energy: -21.451 flat angles C4'-P-C4' energy: -28.938 flat angles P-C4'-P energy: -17.846 tors. eta vs tors. theta energy: -35.486 Dist. restrs. and SS energy: 4.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -421.782532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.782532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.604062 (E_RNA) where: Base-Base interactions energy: -310.895 where: short stacking energy: -110.719 Base-Backbone interact. energy: 0.738 local terms energy: -116.447169 where: bonds (distance) C4'-P energy: -28.616 bonds (distance) P-C4' energy: -20.429 flat angles C4'-P-C4' energy: -23.926 flat angles P-C4'-P energy: -15.387 tors. eta vs tors. theta energy: -28.089 Dist. restrs. and SS energy: 4.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -612.676469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.676469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.817722 (E_RNA) where: Base-Base interactions energy: -443.290 where: short stacking energy: -172.422 Base-Backbone interact. energy: -0.000 local terms energy: -169.527514 where: bonds (distance) C4'-P energy: -27.895 bonds (distance) P-C4' energy: -27.564 flat angles C4'-P-C4' energy: -35.354 flat angles P-C4'-P energy: -26.547 tors. eta vs tors. theta energy: -52.168 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -602.504971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.504971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.825525 (E_RNA) where: Base-Base interactions energy: -438.879 where: short stacking energy: -169.422 Base-Backbone interact. energy: -0.007 local terms energy: -163.939515 where: bonds (distance) C4'-P energy: -22.710 bonds (distance) P-C4' energy: -32.986 flat angles C4'-P-C4' energy: -35.348 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: -51.001 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -572.150123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.150123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.601733 (E_RNA) where: Base-Base interactions energy: -421.635 where: short stacking energy: -162.468 Base-Backbone interact. energy: -0.705 local terms energy: -150.261936 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -31.360 flat angles C4'-P-C4' energy: -26.888 flat angles P-C4'-P energy: -21.274 tors. eta vs tors. theta energy: -44.228 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -583.407345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.407345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.945097 (E_RNA) where: Base-Base interactions energy: -429.042 where: short stacking energy: -166.635 Base-Backbone interact. energy: -0.000 local terms energy: -154.902515 where: bonds (distance) C4'-P energy: -24.925 bonds (distance) P-C4' energy: -25.214 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -28.180 tors. eta vs tors. theta energy: -45.879 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -543.441656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.441656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.725263 (E_RNA) where: Base-Base interactions energy: -384.654 where: short stacking energy: -148.552 Base-Backbone interact. energy: -0.941 local terms energy: -159.647787 where: bonds (distance) C4'-P energy: -27.153 bonds (distance) P-C4' energy: -27.553 flat angles C4'-P-C4' energy: -33.754 flat angles P-C4'-P energy: -29.033 tors. eta vs tors. theta energy: -42.156 Dist. restrs. and SS energy: 1.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -535.848488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.848488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.421840 (E_RNA) where: Base-Base interactions energy: -406.925 where: short stacking energy: -145.766 Base-Backbone interact. energy: 0.627 local terms energy: -130.123912 where: bonds (distance) C4'-P energy: -18.435 bonds (distance) P-C4' energy: -25.293 flat angles C4'-P-C4' energy: -28.736 flat angles P-C4'-P energy: -20.770 tors. eta vs tors. theta energy: -36.890 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -517.872357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.872357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.799142 (E_RNA) where: Base-Base interactions energy: -388.204 where: short stacking energy: -151.492 Base-Backbone interact. energy: 2.753 local terms energy: -135.347231 where: bonds (distance) C4'-P energy: -27.783 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -22.159 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: -37.514 Dist. restrs. and SS energy: 2.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -517.450289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.450289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.997516 (E_RNA) where: Base-Base interactions energy: -386.577 where: short stacking energy: -138.378 Base-Backbone interact. energy: 1.513 local terms energy: -132.934096 where: bonds (distance) C4'-P energy: -22.590 bonds (distance) P-C4' energy: -21.250 flat angles C4'-P-C4' energy: -24.924 flat angles P-C4'-P energy: -25.255 tors. eta vs tors. theta energy: -38.916 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -425.808498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.808498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.745864 (E_RNA) where: Base-Base interactions energy: -320.100 where: short stacking energy: -117.385 Base-Backbone interact. energy: 4.341 local terms energy: -112.986584 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -19.879 flat angles C4'-P-C4' energy: -24.344 flat angles P-C4'-P energy: -16.226 tors. eta vs tors. theta energy: -27.762 Dist. restrs. and SS energy: 2.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -479.796294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.796294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.223142 (E_RNA) where: Base-Base interactions energy: -355.683 where: short stacking energy: -128.883 Base-Backbone interact. energy: 0.643 local terms energy: -127.184046 where: bonds (distance) C4'-P energy: -20.804 bonds (distance) P-C4' energy: -21.550 flat angles C4'-P-C4' energy: -23.276 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: -37.844 Dist. restrs. and SS energy: 2.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -610.441463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.441463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.699102 (E_RNA) where: Base-Base interactions energy: -449.647 where: short stacking energy: -174.464 Base-Backbone interact. energy: -0.241 local terms energy: -160.811160 where: bonds (distance) C4'-P energy: -30.189 bonds (distance) P-C4' energy: -24.685 flat angles C4'-P-C4' energy: -30.047 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -52.184 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -601.852393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.852393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.951627 (E_RNA) where: Base-Base interactions energy: -444.638 where: short stacking energy: -169.486 Base-Backbone interact. energy: -0.051 local terms energy: -157.262745 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -25.340 flat angles C4'-P-C4' energy: -34.721 flat angles P-C4'-P energy: -22.477 tors. eta vs tors. theta energy: -50.298 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -585.055700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.055700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.353881 (E_RNA) where: Base-Base interactions energy: -438.652 where: short stacking energy: -167.894 Base-Backbone interact. energy: -0.058 local terms energy: -146.643644 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -24.557 flat angles C4'-P-C4' energy: -34.335 flat angles P-C4'-P energy: -19.634 tors. eta vs tors. theta energy: -44.275 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -543.224898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.224898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.080454 (E_RNA) where: Base-Base interactions energy: -391.423 where: short stacking energy: -146.348 Base-Backbone interact. energy: 0.332 local terms energy: -152.989447 where: bonds (distance) C4'-P energy: -28.595 bonds (distance) P-C4' energy: -25.456 flat angles C4'-P-C4' energy: -32.265 flat angles P-C4'-P energy: -24.172 tors. eta vs tors. theta energy: -42.502 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -578.299734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.299734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.394970 (E_RNA) where: Base-Base interactions energy: -428.614 where: short stacking energy: -164.054 Base-Backbone interact. energy: -0.005 local terms energy: -149.776149 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -25.644 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -49.169 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -523.991082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.991082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.390362 (E_RNA) where: Base-Base interactions energy: -383.105 where: short stacking energy: -140.764 Base-Backbone interact. energy: -0.689 local terms energy: -140.596889 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -25.687 flat angles C4'-P-C4' energy: -31.391 flat angles P-C4'-P energy: -20.688 tors. eta vs tors. theta energy: -38.682 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -519.619969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.619969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.900852 (E_RNA) where: Base-Base interactions energy: -382.570 where: short stacking energy: -139.475 Base-Backbone interact. energy: -0.649 local terms energy: -137.682271 where: bonds (distance) C4'-P energy: -24.188 bonds (distance) P-C4' energy: -27.573 flat angles C4'-P-C4' energy: -26.673 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -39.154 Dist. restrs. and SS energy: 1.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -517.388277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.388277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.938534 (E_RNA) where: Base-Base interactions energy: -389.891 where: short stacking energy: -137.283 Base-Backbone interact. energy: -0.671 local terms energy: -127.376387 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -32.380 flat angles C4'-P-C4' energy: -24.051 flat angles P-C4'-P energy: -11.648 tors. eta vs tors. theta energy: -36.772 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -431.567152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.567152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.291873 (E_RNA) where: Base-Base interactions energy: -325.879 where: short stacking energy: -115.509 Base-Backbone interact. energy: 2.877 local terms energy: -110.290107 where: bonds (distance) C4'-P energy: -20.000 bonds (distance) P-C4' energy: -21.036 flat angles C4'-P-C4' energy: -28.337 flat angles P-C4'-P energy: -12.272 tors. eta vs tors. theta energy: -28.645 Dist. restrs. and SS energy: 1.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -494.780406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.780406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.148559 (E_RNA) where: Base-Base interactions energy: -368.515 where: short stacking energy: -137.367 Base-Backbone interact. energy: -0.043 local terms energy: -128.590653 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -21.658 flat angles C4'-P-C4' energy: -26.301 flat angles P-C4'-P energy: -19.915 tors. eta vs tors. theta energy: -38.461 Dist. restrs. and SS energy: 2.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -611.542520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.542520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.615343 (E_RNA) where: Base-Base interactions energy: -450.057 where: short stacking energy: -172.325 Base-Backbone interact. energy: -0.002 local terms energy: -161.556858 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -33.625 flat angles P-C4'-P energy: -24.113 tors. eta vs tors. theta energy: -52.352 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -598.543280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.543280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.597683 (E_RNA) where: Base-Base interactions energy: -434.664 where: short stacking energy: -166.554 Base-Backbone interact. energy: -0.000 local terms energy: -163.933749 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -28.994 flat angles C4'-P-C4' energy: -32.269 flat angles P-C4'-P energy: -27.334 tors. eta vs tors. theta energy: -47.573 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -580.420086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.420086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.532278 (E_RNA) where: Base-Base interactions energy: -426.367 where: short stacking energy: -163.812 Base-Backbone interact. energy: -0.546 local terms energy: -153.619106 where: bonds (distance) C4'-P energy: -23.971 bonds (distance) P-C4' energy: -30.176 flat angles C4'-P-C4' energy: -28.350 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -47.149 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -541.622997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.622997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.020662 (E_RNA) where: Base-Base interactions energy: -397.443 where: short stacking energy: -146.755 Base-Backbone interact. energy: -0.852 local terms energy: -146.726053 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -26.066 flat angles C4'-P-C4' energy: -32.678 flat angles P-C4'-P energy: -22.238 tors. eta vs tors. theta energy: -40.209 Dist. restrs. and SS energy: 3.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -559.778424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.778424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.092647 (E_RNA) where: Base-Base interactions energy: -413.559 where: short stacking energy: -159.751 Base-Backbone interact. energy: -0.005 local terms energy: -146.527927 where: bonds (distance) C4'-P energy: -25.666 bonds (distance) P-C4' energy: -22.504 flat angles C4'-P-C4' energy: -27.914 flat angles P-C4'-P energy: -22.841 tors. eta vs tors. theta energy: -47.603 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -529.052133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.052133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.510956 (E_RNA) where: Base-Base interactions energy: -392.202 where: short stacking energy: -148.659 Base-Backbone interact. energy: 4.977 local terms energy: -142.285990 where: bonds (distance) C4'-P energy: -25.149 bonds (distance) P-C4' energy: -28.708 flat angles C4'-P-C4' energy: -30.088 flat angles P-C4'-P energy: -20.010 tors. eta vs tors. theta energy: -38.331 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -522.042308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.042308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.207194 (E_RNA) where: Base-Base interactions energy: -400.066 where: short stacking energy: -149.662 Base-Backbone interact. energy: 5.734 local terms energy: -127.875962 where: bonds (distance) C4'-P energy: -14.952 bonds (distance) P-C4' energy: -22.785 flat angles C4'-P-C4' energy: -29.612 flat angles P-C4'-P energy: -19.956 tors. eta vs tors. theta energy: -40.571 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -499.537307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.537307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.525699 (E_RNA) where: Base-Base interactions energy: -375.614 where: short stacking energy: -144.000 Base-Backbone interact. energy: -0.313 local terms energy: -126.598700 where: bonds (distance) C4'-P energy: -23.846 bonds (distance) P-C4' energy: -23.061 flat angles C4'-P-C4' energy: -23.258 flat angles P-C4'-P energy: -17.600 tors. eta vs tors. theta energy: -38.833 Dist. restrs. and SS energy: 2.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -497.723781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.723781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.416118 (E_RNA) where: Base-Base interactions energy: -379.209 where: short stacking energy: -143.061 Base-Backbone interact. energy: -0.497 local terms energy: -118.709965 where: bonds (distance) C4'-P energy: -22.208 bonds (distance) P-C4' energy: -17.462 flat angles C4'-P-C4' energy: -22.077 flat angles P-C4'-P energy: -18.223 tors. eta vs tors. theta energy: -38.741 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -400.490213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.490213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.954424 (E_RNA) where: Base-Base interactions energy: -306.357 where: short stacking energy: -103.126 Base-Backbone interact. energy: 3.219 local terms energy: -105.816577 where: bonds (distance) C4'-P energy: -12.413 bonds (distance) P-C4' energy: -20.832 flat angles C4'-P-C4' energy: -26.898 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -25.353 Dist. restrs. and SS energy: 8.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -605.153081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.153081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.296889 (E_RNA) where: Base-Base interactions energy: -439.225 where: short stacking energy: -172.406 Base-Backbone interact. energy: -0.003 local terms energy: -166.068798 where: bonds (distance) C4'-P energy: -24.911 bonds (distance) P-C4' energy: -30.895 flat angles C4'-P-C4' energy: -34.244 flat angles P-C4'-P energy: -26.418 tors. eta vs tors. theta energy: -49.602 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -597.939967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.939967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.288636 (E_RNA) where: Base-Base interactions energy: -433.640 where: short stacking energy: -160.901 Base-Backbone interact. energy: -0.278 local terms energy: -164.371431 where: bonds (distance) C4'-P energy: -31.613 bonds (distance) P-C4' energy: -25.071 flat angles C4'-P-C4' energy: -33.712 flat angles P-C4'-P energy: -25.600 tors. eta vs tors. theta energy: -48.376 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -575.994591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.994591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.150651 (E_RNA) where: Base-Base interactions energy: -428.978 where: short stacking energy: -163.607 Base-Backbone interact. energy: -0.788 local terms energy: -146.384262 where: bonds (distance) C4'-P energy: -24.639 bonds (distance) P-C4' energy: -28.221 flat angles C4'-P-C4' energy: -29.973 flat angles P-C4'-P energy: -19.998 tors. eta vs tors. theta energy: -43.554 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -589.815848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.815848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.459682 (E_RNA) where: Base-Base interactions energy: -423.694 where: short stacking energy: -166.608 Base-Backbone interact. energy: 0.104 local terms energy: -166.869420 where: bonds (distance) C4'-P energy: -31.558 bonds (distance) P-C4' energy: -26.870 flat angles C4'-P-C4' energy: -32.454 flat angles P-C4'-P energy: -24.374 tors. eta vs tors. theta energy: -51.614 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -531.785554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.785554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.101096 (E_RNA) where: Base-Base interactions energy: -393.581 where: short stacking energy: -145.873 Base-Backbone interact. energy: -0.752 local terms energy: -143.767791 where: bonds (distance) C4'-P energy: -21.869 bonds (distance) P-C4' energy: -27.495 flat angles C4'-P-C4' energy: -33.318 flat angles P-C4'-P energy: -20.199 tors. eta vs tors. theta energy: -40.887 Dist. restrs. and SS energy: 6.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -538.136754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.136754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.087589 (E_RNA) where: Base-Base interactions energy: -386.225 where: short stacking energy: -136.964 Base-Backbone interact. energy: 2.678 local terms energy: -155.540641 where: bonds (distance) C4'-P energy: -27.546 bonds (distance) P-C4' energy: -24.355 flat angles C4'-P-C4' energy: -34.791 flat angles P-C4'-P energy: -26.899 tors. eta vs tors. theta energy: -41.949 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -523.849709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.849709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.541530 (E_RNA) where: Base-Base interactions energy: -391.827 where: short stacking energy: -145.030 Base-Backbone interact. energy: 5.503 local terms energy: -138.217090 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -21.118 flat angles C4'-P-C4' energy: -33.241 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -40.670 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -499.951970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.951970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.478630 (E_RNA) where: Base-Base interactions energy: -365.743 where: short stacking energy: -138.124 Base-Backbone interact. energy: -0.020 local terms energy: -134.715865 where: bonds (distance) C4'-P energy: -20.255 bonds (distance) P-C4' energy: -30.471 flat angles C4'-P-C4' energy: -23.191 flat angles P-C4'-P energy: -22.287 tors. eta vs tors. theta energy: -38.512 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -498.746147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.746147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.531123 (E_RNA) where: Base-Base interactions energy: -369.333 where: short stacking energy: -136.628 Base-Backbone interact. energy: -1.365 local terms energy: -131.833658 where: bonds (distance) C4'-P energy: -20.848 bonds (distance) P-C4' energy: -20.962 flat angles C4'-P-C4' energy: -25.155 flat angles P-C4'-P energy: -21.373 tors. eta vs tors. theta energy: -43.495 Dist. restrs. and SS energy: 3.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -422.691489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.691489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.080281 (E_RNA) where: Base-Base interactions energy: -318.238 where: short stacking energy: -112.272 Base-Backbone interact. energy: -0.926 local terms energy: -107.915945 where: bonds (distance) C4'-P energy: -19.368 bonds (distance) P-C4' energy: -21.732 flat angles C4'-P-C4' energy: -27.347 flat angles P-C4'-P energy: -12.751 tors. eta vs tors. theta energy: -26.719 Dist. restrs. and SS energy: 4.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -607.630635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.630635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.739143 (E_RNA) where: Base-Base interactions energy: -445.257 where: short stacking energy: -170.446 Base-Backbone interact. energy: -0.003 local terms energy: -162.479321 where: bonds (distance) C4'-P energy: -21.882 bonds (distance) P-C4' energy: -29.211 flat angles C4'-P-C4' energy: -34.003 flat angles P-C4'-P energy: -26.240 tors. eta vs tors. theta energy: -51.142 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -596.373333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.373333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.413834 (E_RNA) where: Base-Base interactions energy: -438.939 where: short stacking energy: -170.261 Base-Backbone interact. energy: -0.012 local terms energy: -157.462783 where: bonds (distance) C4'-P energy: -29.070 bonds (distance) P-C4' energy: -21.875 flat angles C4'-P-C4' energy: -31.399 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -51.607 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -585.002238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.002238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.270450 (E_RNA) where: Base-Base interactions energy: -439.740 where: short stacking energy: -169.272 Base-Backbone interact. energy: -0.175 local terms energy: -145.354893 where: bonds (distance) C4'-P energy: -22.668 bonds (distance) P-C4' energy: -23.760 flat angles C4'-P-C4' energy: -27.235 flat angles P-C4'-P energy: -24.673 tors. eta vs tors. theta energy: -47.018 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -578.395864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.395864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.584658 (E_RNA) where: Base-Base interactions energy: -423.497 where: short stacking energy: -159.941 Base-Backbone interact. energy: -0.225 local terms energy: -154.862444 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -29.031 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -24.920 tors. eta vs tors. theta energy: -44.507 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -545.221352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.221352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.676662 (E_RNA) where: Base-Base interactions energy: -405.224 where: short stacking energy: -156.944 Base-Backbone interact. energy: 2.451 local terms energy: -142.904070 where: bonds (distance) C4'-P energy: -21.508 bonds (distance) P-C4' energy: -27.189 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -39.577 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -524.052860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.052860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.101950 (E_RNA) where: Base-Base interactions energy: -387.189 where: short stacking energy: -142.992 Base-Backbone interact. energy: 0.369 local terms energy: -141.282050 where: bonds (distance) C4'-P energy: -23.540 bonds (distance) P-C4' energy: -32.870 flat angles C4'-P-C4' energy: -28.640 flat angles P-C4'-P energy: -17.655 tors. eta vs tors. theta energy: -38.578 Dist. restrs. and SS energy: 4.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -526.612030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.612030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.226458 (E_RNA) where: Base-Base interactions energy: -389.417 where: short stacking energy: -139.242 Base-Backbone interact. energy: -0.147 local terms energy: -137.662453 where: bonds (distance) C4'-P energy: -27.448 bonds (distance) P-C4' energy: -24.665 flat angles C4'-P-C4' energy: -32.513 flat angles P-C4'-P energy: -18.220 tors. eta vs tors. theta energy: -34.816 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -529.702155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.702155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.788352 (E_RNA) where: Base-Base interactions energy: -389.096 where: short stacking energy: -148.811 Base-Backbone interact. energy: 0.449 local terms energy: -142.141153 where: bonds (distance) C4'-P energy: -28.030 bonds (distance) P-C4' energy: -24.665 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -18.710 tors. eta vs tors. theta energy: -40.510 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -512.889926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.889926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.294295 (E_RNA) where: Base-Base interactions energy: -371.071 where: short stacking energy: -140.402 Base-Backbone interact. energy: -0.197 local terms energy: -143.026647 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -29.150 flat angles C4'-P-C4' energy: -30.808 flat angles P-C4'-P energy: -18.260 tors. eta vs tors. theta energy: -39.253 Dist. restrs. and SS energy: 1.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -400.746015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.746015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.582418 (E_RNA) where: Base-Base interactions energy: -294.703 where: short stacking energy: -96.208 Base-Backbone interact. energy: 2.041 local terms energy: -113.919863 where: bonds (distance) C4'-P energy: -17.690 bonds (distance) P-C4' energy: -18.777 flat angles C4'-P-C4' energy: -26.648 flat angles P-C4'-P energy: -21.101 tors. eta vs tors. theta energy: -29.704 Dist. restrs. and SS energy: 5.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -608.251601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.251601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.310238 (E_RNA) where: Base-Base interactions energy: -447.227 where: short stacking energy: -170.037 Base-Backbone interact. energy: -0.001 local terms energy: -161.082416 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -31.718 flat angles C4'-P-C4' energy: -29.152 flat angles P-C4'-P energy: -24.050 tors. eta vs tors. theta energy: -51.930 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -601.543713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.543713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.001292 (E_RNA) where: Base-Base interactions energy: -440.400 where: short stacking energy: -172.203 Base-Backbone interact. energy: -0.000 local terms energy: -161.601173 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -29.938 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -25.628 tors. eta vs tors. theta energy: -49.812 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -588.159379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.159379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.363017 (E_RNA) where: Base-Base interactions energy: -433.904 where: short stacking energy: -167.276 Base-Backbone interact. energy: -0.016 local terms energy: -154.442624 where: bonds (distance) C4'-P energy: -18.124 bonds (distance) P-C4' energy: -26.729 flat angles C4'-P-C4' energy: -32.104 flat angles P-C4'-P energy: -24.952 tors. eta vs tors. theta energy: -52.533 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -555.831259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.831259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.024680 (E_RNA) where: Base-Base interactions energy: -418.531 where: short stacking energy: -155.011 Base-Backbone interact. energy: 0.997 local terms energy: -138.490343 where: bonds (distance) C4'-P energy: -20.820 bonds (distance) P-C4' energy: -27.796 flat angles C4'-P-C4' energy: -29.573 flat angles P-C4'-P energy: -19.492 tors. eta vs tors. theta energy: -40.809 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -560.908278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.908278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.162047 (E_RNA) where: Base-Base interactions energy: -416.096 where: short stacking energy: -158.661 Base-Backbone interact. energy: -1.059 local terms energy: -144.006845 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -26.708 flat angles C4'-P-C4' energy: -28.497 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -43.734 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -525.640881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.640881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.685178 (E_RNA) where: Base-Base interactions energy: -392.013 where: short stacking energy: -144.116 Base-Backbone interact. energy: 3.191 local terms energy: -138.459109 where: bonds (distance) C4'-P energy: -22.026 bonds (distance) P-C4' energy: -28.606 flat angles C4'-P-C4' energy: -25.021 flat angles P-C4'-P energy: -24.538 tors. eta vs tors. theta energy: -38.268 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.596 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -515.291569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.291569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.543619 (E_RNA) where: Base-Base interactions energy: -380.564 where: short stacking energy: -142.568 Base-Backbone interact. energy: -1.041 local terms energy: -137.937891 where: bonds (distance) C4'-P energy: -21.469 bonds (distance) P-C4' energy: -22.547 flat angles C4'-P-C4' energy: -32.036 flat angles P-C4'-P energy: -25.120 tors. eta vs tors. theta energy: -36.767 Dist. restrs. and SS energy: 4.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -515.349010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.349010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.143542 (E_RNA) where: Base-Base interactions energy: -382.650 where: short stacking energy: -142.996 Base-Backbone interact. energy: 2.123 local terms energy: -136.617008 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -27.939 flat angles P-C4'-P energy: -20.047 tors. eta vs tors. theta energy: -40.052 Dist. restrs. and SS energy: 1.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -494.577627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.577627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.396833 (E_RNA) where: Base-Base interactions energy: -358.018 where: short stacking energy: -128.536 Base-Backbone interact. energy: -0.746 local terms energy: -137.633352 where: bonds (distance) C4'-P energy: -22.388 bonds (distance) P-C4' energy: -24.649 flat angles C4'-P-C4' energy: -28.420 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: -38.819 Dist. restrs. and SS energy: 1.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -415.020600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.020600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.873869 (E_RNA) where: Base-Base interactions energy: -309.700 where: short stacking energy: -116.698 Base-Backbone interact. energy: 2.300 local terms energy: -110.473427 where: bonds (distance) C4'-P energy: -19.372 bonds (distance) P-C4' energy: -24.998 flat angles C4'-P-C4' energy: -24.869 flat angles P-C4'-P energy: -16.558 tors. eta vs tors. theta energy: -24.677 Dist. restrs. and SS energy: 2.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -617.694885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.694885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.830326 (E_RNA) where: Base-Base interactions energy: -451.870 where: short stacking energy: -174.646 Base-Backbone interact. energy: -0.001 local terms energy: -165.959884 where: bonds (distance) C4'-P energy: -27.767 bonds (distance) P-C4' energy: -27.608 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -29.278 tors. eta vs tors. theta energy: -50.932 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -593.162791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.162791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.760476 (E_RNA) where: Base-Base interactions energy: -430.748 where: short stacking energy: -167.463 Base-Backbone interact. energy: -0.280 local terms energy: -162.733196 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -33.091 flat angles P-C4'-P energy: -25.410 tors. eta vs tors. theta energy: -48.380 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -558.541258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.541258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.920716 (E_RNA) where: Base-Base interactions energy: -414.013 where: short stacking energy: -158.213 Base-Backbone interact. energy: 0.326 local terms energy: -145.233585 where: bonds (distance) C4'-P energy: -22.941 bonds (distance) P-C4' energy: -27.186 flat angles C4'-P-C4' energy: -30.287 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: -41.087 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -590.094544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.094544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.237615 (E_RNA) where: Base-Base interactions energy: -431.005 where: short stacking energy: -166.181 Base-Backbone interact. energy: -0.071 local terms energy: -159.161407 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -29.266 flat angles C4'-P-C4' energy: -28.047 flat angles P-C4'-P energy: -25.212 tors. eta vs tors. theta energy: -49.620 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -558.499643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.499643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.685501 (E_RNA) where: Base-Base interactions energy: -416.763 where: short stacking energy: -158.885 Base-Backbone interact. energy: -0.117 local terms energy: -141.806020 where: bonds (distance) C4'-P energy: -31.891 bonds (distance) P-C4' energy: -23.735 flat angles C4'-P-C4' energy: -21.122 flat angles P-C4'-P energy: -20.592 tors. eta vs tors. theta energy: -44.467 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -512.617085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.617085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.379178 (E_RNA) where: Base-Base interactions energy: -377.349 where: short stacking energy: -143.240 Base-Backbone interact. energy: 0.566 local terms energy: -137.844584 where: bonds (distance) C4'-P energy: -19.334 bonds (distance) P-C4' energy: -23.505 flat angles C4'-P-C4' energy: -29.985 flat angles P-C4'-P energy: -25.174 tors. eta vs tors. theta energy: -39.847 Dist. restrs. and SS energy: 1.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -522.138549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.138549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.519932 (E_RNA) where: Base-Base interactions energy: -386.944 where: short stacking energy: -139.269 Base-Backbone interact. energy: 4.608 local terms energy: -140.441181 where: bonds (distance) C4'-P energy: -25.248 bonds (distance) P-C4' energy: -23.702 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -20.443 tors. eta vs tors. theta energy: -39.372 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -509.049678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.049678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.159870 (E_RNA) where: Base-Base interactions energy: -384.992 where: short stacking energy: -143.330 Base-Backbone interact. energy: 0.909 local terms energy: -126.077516 where: bonds (distance) C4'-P energy: -18.488 bonds (distance) P-C4' energy: -19.727 flat angles C4'-P-C4' energy: -30.630 flat angles P-C4'-P energy: -14.010 tors. eta vs tors. theta energy: -43.223 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -521.697742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.697742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.536515 (E_RNA) where: Base-Base interactions energy: -392.576 where: short stacking energy: -148.105 Base-Backbone interact. energy: 4.985 local terms energy: -134.945272 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -19.747 flat angles C4'-P-C4' energy: -30.635 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -39.702 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -406.322819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.322819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.043078 (E_RNA) where: Base-Base interactions energy: -307.090 where: short stacking energy: -108.911 Base-Backbone interact. energy: 2.828 local terms energy: -104.780679 where: bonds (distance) C4'-P energy: -14.386 bonds (distance) P-C4' energy: -20.639 flat angles C4'-P-C4' energy: -25.880 flat angles P-C4'-P energy: -16.521 tors. eta vs tors. theta energy: -27.354 Dist. restrs. and SS energy: 2.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -603.910687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.910687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.041027 (E_RNA) where: Base-Base interactions energy: -441.747 where: short stacking energy: -167.256 Base-Backbone interact. energy: -0.004 local terms energy: -162.290342 where: bonds (distance) C4'-P energy: -25.157 bonds (distance) P-C4' energy: -31.497 flat angles C4'-P-C4' energy: -29.558 flat angles P-C4'-P energy: -24.863 tors. eta vs tors. theta energy: -51.215 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -596.935740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.935740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.280448 (E_RNA) where: Base-Base interactions energy: -435.053 where: short stacking energy: -166.766 Base-Backbone interact. energy: -0.001 local terms energy: -162.226061 where: bonds (distance) C4'-P energy: -29.257 bonds (distance) P-C4' energy: -28.161 flat angles C4'-P-C4' energy: -30.844 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -50.043 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -553.649216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.649216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.378251 (E_RNA) where: Base-Base interactions energy: -404.847 where: short stacking energy: -152.352 Base-Backbone interact. energy: -1.142 local terms energy: -148.389992 where: bonds (distance) C4'-P energy: -23.309 bonds (distance) P-C4' energy: -27.040 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -25.387 tors. eta vs tors. theta energy: -40.978 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -588.084240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.084240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.257324 (E_RNA) where: Base-Base interactions energy: -440.922 where: short stacking energy: -169.958 Base-Backbone interact. energy: -0.001 local terms energy: -147.334956 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -21.727 flat angles C4'-P-C4' energy: -27.914 flat angles P-C4'-P energy: -22.422 tors. eta vs tors. theta energy: -49.807 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -550.664564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.664564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.775887 (E_RNA) where: Base-Base interactions energy: -401.878 where: short stacking energy: -147.842 Base-Backbone interact. energy: -0.476 local terms energy: -148.421696 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -32.588 flat angles C4'-P-C4' energy: -25.246 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -40.723 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -543.636159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.636159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.273296 (E_RNA) where: Base-Base interactions energy: -399.262 where: short stacking energy: -146.235 Base-Backbone interact. energy: -0.513 local terms energy: -144.498683 where: bonds (distance) C4'-P energy: -18.953 bonds (distance) P-C4' energy: -30.035 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -39.502 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -517.937335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.937335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.713270 (E_RNA) where: Base-Base interactions energy: -386.416 where: short stacking energy: -140.785 Base-Backbone interact. energy: 1.017 local terms energy: -134.313580 where: bonds (distance) C4'-P energy: -21.743 bonds (distance) P-C4' energy: -21.884 flat angles C4'-P-C4' energy: -28.366 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -40.164 Dist. restrs. and SS energy: 1.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -516.156398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.156398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.425816 (E_RNA) where: Base-Base interactions energy: -386.387 where: short stacking energy: -141.795 Base-Backbone interact. energy: 1.909 local terms energy: -132.947786 where: bonds (distance) C4'-P energy: -19.093 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -26.224 flat angles P-C4'-P energy: -20.377 tors. eta vs tors. theta energy: -40.507 Dist. restrs. and SS energy: 1.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -505.870581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.870581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.671901 (E_RNA) where: Base-Base interactions energy: -380.991 where: short stacking energy: -139.145 Base-Backbone interact. energy: -0.320 local terms energy: -125.361476 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -21.311 flat angles C4'-P-C4' energy: -22.060 flat angles P-C4'-P energy: -14.571 tors. eta vs tors. theta energy: -40.680 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -420.723811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.723811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.737400 (E_RNA) where: Base-Base interactions energy: -308.022 where: short stacking energy: -104.157 Base-Backbone interact. energy: -0.679 local terms energy: -116.036230 where: bonds (distance) C4'-P energy: -25.842 bonds (distance) P-C4' energy: -19.983 flat angles C4'-P-C4' energy: -23.559 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -25.402 Dist. restrs. and SS energy: 4.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -608.553800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.553800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.697423 (E_RNA) where: Base-Base interactions energy: -447.637 where: short stacking energy: -174.633 Base-Backbone interact. energy: -0.001 local terms energy: -161.059325 where: bonds (distance) C4'-P energy: -21.747 bonds (distance) P-C4' energy: -27.456 flat angles C4'-P-C4' energy: -34.598 flat angles P-C4'-P energy: -26.580 tors. eta vs tors. theta energy: -50.678 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -602.585876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.585876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.667323 (E_RNA) where: Base-Base interactions energy: -442.702 where: short stacking energy: -170.565 Base-Backbone interact. energy: -0.001 local terms energy: -159.963855 where: bonds (distance) C4'-P energy: -29.248 bonds (distance) P-C4' energy: -29.724 flat angles C4'-P-C4' energy: -28.992 flat angles P-C4'-P energy: -23.083 tors. eta vs tors. theta energy: -48.917 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -598.358061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.358061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.572824 (E_RNA) where: Base-Base interactions energy: -440.173 where: short stacking energy: -169.472 Base-Backbone interact. energy: -0.002 local terms energy: -158.397704 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -28.425 flat angles C4'-P-C4' energy: -28.830 flat angles P-C4'-P energy: -23.410 tors. eta vs tors. theta energy: -51.730 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -551.078295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.078295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.427411 (E_RNA) where: Base-Base interactions energy: -398.798 where: short stacking energy: -153.060 Base-Backbone interact. energy: 0.194 local terms energy: -152.822838 where: bonds (distance) C4'-P energy: -30.131 bonds (distance) P-C4' energy: -25.060 flat angles C4'-P-C4' energy: -29.779 flat angles P-C4'-P energy: -26.566 tors. eta vs tors. theta energy: -41.286 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -554.076262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.076262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.751199 (E_RNA) where: Base-Base interactions energy: -410.301 where: short stacking energy: -154.644 Base-Backbone interact. energy: -1.304 local terms energy: -143.146738 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -23.156 flat angles C4'-P-C4' energy: -24.985 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -45.761 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -545.033932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.033932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.355490 (E_RNA) where: Base-Base interactions energy: -406.398 where: short stacking energy: -149.566 Base-Backbone interact. energy: 0.478 local terms energy: -139.436330 where: bonds (distance) C4'-P energy: -17.980 bonds (distance) P-C4' energy: -27.860 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -21.665 tors. eta vs tors. theta energy: -41.032 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -510.558693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.558693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.238910 (E_RNA) where: Base-Base interactions energy: -370.307 where: short stacking energy: -136.431 Base-Backbone interact. energy: 0.599 local terms energy: -141.530937 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -28.731 flat angles C4'-P-C4' energy: -26.273 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -37.211 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -514.895330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.895330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.907933 (E_RNA) where: Base-Base interactions energy: -371.228 where: short stacking energy: -134.570 Base-Backbone interact. energy: 0.520 local terms energy: -145.200705 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -27.737 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -20.479 tors. eta vs tors. theta energy: -39.606 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -473.324387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.324387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.018937 (E_RNA) where: Base-Base interactions energy: -355.050 where: short stacking energy: -130.071 Base-Backbone interact. energy: -0.367 local terms energy: -121.602643 where: bonds (distance) C4'-P energy: -20.281 bonds (distance) P-C4' energy: -17.488 flat angles C4'-P-C4' energy: -27.421 flat angles P-C4'-P energy: -18.496 tors. eta vs tors. theta energy: -37.917 Dist. restrs. and SS energy: 3.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -421.188030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.188030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.307023 (E_RNA) where: Base-Base interactions energy: -311.506 where: short stacking energy: -102.761 Base-Backbone interact. energy: 2.711 local terms energy: -114.512112 where: bonds (distance) C4'-P energy: -25.744 bonds (distance) P-C4' energy: -23.327 flat angles C4'-P-C4' energy: -28.372 flat angles P-C4'-P energy: -15.200 tors. eta vs tors. theta energy: -21.869 Dist. restrs. and SS energy: 2.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -607.462065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.462065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.672334 (E_RNA) where: Base-Base interactions energy: -442.857 where: short stacking energy: -170.695 Base-Backbone interact. energy: -0.002 local terms energy: -164.813519 where: bonds (distance) C4'-P energy: -30.199 bonds (distance) P-C4' energy: -28.477 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -25.113 tors. eta vs tors. theta energy: -49.064 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -603.050699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.050699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.301889 (E_RNA) where: Base-Base interactions energy: -435.853 where: short stacking energy: -169.866 Base-Backbone interact. energy: -0.008 local terms energy: -167.440559 where: bonds (distance) C4'-P energy: -29.042 bonds (distance) P-C4' energy: -29.215 flat angles C4'-P-C4' energy: -33.943 flat angles P-C4'-P energy: -24.538 tors. eta vs tors. theta energy: -50.702 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -593.552790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.552790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.602176 (E_RNA) where: Base-Base interactions energy: -437.470 where: short stacking energy: -167.705 Base-Backbone interact. energy: -0.003 local terms energy: -156.129154 where: bonds (distance) C4'-P energy: -25.505 bonds (distance) P-C4' energy: -29.687 flat angles C4'-P-C4' energy: -28.972 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -48.314 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -564.147759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.147759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.226202 (E_RNA) where: Base-Base interactions energy: -417.208 where: short stacking energy: -156.120 Base-Backbone interact. energy: -1.248 local terms energy: -145.770388 where: bonds (distance) C4'-P energy: -21.648 bonds (distance) P-C4' energy: -30.218 flat angles C4'-P-C4' energy: -25.306 flat angles P-C4'-P energy: -23.690 tors. eta vs tors. theta energy: -44.908 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -543.499854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.499854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.895030 (E_RNA) where: Base-Base interactions energy: -396.203 where: short stacking energy: -148.638 Base-Backbone interact. energy: 1.571 local terms energy: -149.263069 where: bonds (distance) C4'-P energy: -27.209 bonds (distance) P-C4' energy: -29.290 flat angles C4'-P-C4' energy: -31.728 flat angles P-C4'-P energy: -16.719 tors. eta vs tors. theta energy: -44.317 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -542.122718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.122718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.794794 (E_RNA) where: Base-Base interactions energy: -402.353 where: short stacking energy: -150.413 Base-Backbone interact. energy: 0.083 local terms energy: -140.524327 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -30.435 flat angles C4'-P-C4' energy: -28.381 flat angles P-C4'-P energy: -17.205 tors. eta vs tors. theta energy: -40.011 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -509.258886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.258886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.461851 (E_RNA) where: Base-Base interactions energy: -379.004 where: short stacking energy: -147.003 Base-Backbone interact. energy: -0.474 local terms energy: -132.124476 where: bonds (distance) C4'-P energy: -16.726 bonds (distance) P-C4' energy: -24.512 flat angles C4'-P-C4' energy: -30.572 flat angles P-C4'-P energy: -21.550 tors. eta vs tors. theta energy: -38.765 Dist. restrs. and SS energy: 2.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -517.276650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.276650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.706103 (E_RNA) where: Base-Base interactions energy: -388.126 where: short stacking energy: -144.056 Base-Backbone interact. energy: 0.845 local terms energy: -130.424162 where: bonds (distance) C4'-P energy: -22.645 bonds (distance) P-C4' energy: -24.596 flat angles C4'-P-C4' energy: -25.032 flat angles P-C4'-P energy: -20.496 tors. eta vs tors. theta energy: -37.655 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -503.675086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.675086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.932959 (E_RNA) where: Base-Base interactions energy: -384.003 where: short stacking energy: -139.265 Base-Backbone interact. energy: 1.955 local terms energy: -123.885067 where: bonds (distance) C4'-P energy: -14.963 bonds (distance) P-C4' energy: -23.671 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -19.428 tors. eta vs tors. theta energy: -34.661 Dist. restrs. and SS energy: 2.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -416.190013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.190013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.232336 (E_RNA) where: Base-Base interactions energy: -311.622 where: short stacking energy: -120.267 Base-Backbone interact. energy: 6.418 local terms energy: -119.028548 where: bonds (distance) C4'-P energy: -18.873 bonds (distance) P-C4' energy: -22.290 flat angles C4'-P-C4' energy: -26.888 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: -27.221 Dist. restrs. and SS energy: 8.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -611.152541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.152541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.367801 (E_RNA) where: Base-Base interactions energy: -443.373 where: short stacking energy: -173.420 Base-Backbone interact. energy: -0.122 local terms energy: -167.872469 where: bonds (distance) C4'-P energy: -31.241 bonds (distance) P-C4' energy: -30.357 flat angles C4'-P-C4' energy: -31.532 flat angles P-C4'-P energy: -22.334 tors. eta vs tors. theta energy: -52.409 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -598.788771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.788771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.100016 (E_RNA) where: Base-Base interactions energy: -440.774 where: short stacking energy: -171.512 Base-Backbone interact. energy: -0.002 local terms energy: -158.323611 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -26.999 flat angles C4'-P-C4' energy: -33.063 flat angles P-C4'-P energy: -23.868 tors. eta vs tors. theta energy: -50.110 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -597.764575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.764575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.938930 (E_RNA) where: Base-Base interactions energy: -446.370 where: short stacking energy: -172.536 Base-Backbone interact. energy: -0.000 local terms energy: -151.568201 where: bonds (distance) C4'-P energy: -28.292 bonds (distance) P-C4' energy: -18.054 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: -50.775 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -570.495510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.495510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.778446 (E_RNA) where: Base-Base interactions energy: -424.558 where: short stacking energy: -160.235 Base-Backbone interact. energy: -1.472 local terms energy: -144.748449 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -19.395 flat angles C4'-P-C4' energy: -31.638 flat angles P-C4'-P energy: -26.336 tors. eta vs tors. theta energy: -43.976 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -544.678089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.678089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.040351 (E_RNA) where: Base-Base interactions energy: -396.472 where: short stacking energy: -149.033 Base-Backbone interact. energy: -1.702 local terms energy: -146.866256 where: bonds (distance) C4'-P energy: -28.932 bonds (distance) P-C4' energy: -25.175 flat angles C4'-P-C4' energy: -28.320 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -40.621 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -532.041906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.041906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.551829 (E_RNA) where: Base-Base interactions energy: -395.082 where: short stacking energy: -150.939 Base-Backbone interact. energy: -0.544 local terms energy: -136.925769 where: bonds (distance) C4'-P energy: -18.442 bonds (distance) P-C4' energy: -28.753 flat angles C4'-P-C4' energy: -27.095 flat angles P-C4'-P energy: -19.881 tors. eta vs tors. theta energy: -42.755 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -527.750917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.750917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.707690 (E_RNA) where: Base-Base interactions energy: -383.390 where: short stacking energy: -138.126 Base-Backbone interact. energy: 1.725 local terms energy: -147.043196 where: bonds (distance) C4'-P energy: -30.027 bonds (distance) P-C4' energy: -26.677 flat angles C4'-P-C4' energy: -28.343 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -39.719 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -503.607184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.607184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.434849 (E_RNA) where: Base-Base interactions energy: -372.167 where: short stacking energy: -143.409 Base-Backbone interact. energy: 2.209 local terms energy: -134.476777 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -23.059 flat angles C4'-P-C4' energy: -26.483 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -37.010 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -497.087862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.087862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.791742 (E_RNA) where: Base-Base interactions energy: -373.797 where: short stacking energy: -142.051 Base-Backbone interact. energy: 2.966 local terms energy: -127.960114 where: bonds (distance) C4'-P energy: -21.146 bonds (distance) P-C4' energy: -24.260 flat angles C4'-P-C4' energy: -25.295 flat angles P-C4'-P energy: -19.565 tors. eta vs tors. theta energy: -37.693 Dist. restrs. and SS energy: 1.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -442.632687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.632687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.758918 (E_RNA) where: Base-Base interactions energy: -326.694 where: short stacking energy: -117.397 Base-Backbone interact. energy: 0.483 local terms energy: -117.548091 where: bonds (distance) C4'-P energy: -19.003 bonds (distance) P-C4' energy: -19.221 flat angles C4'-P-C4' energy: -28.806 flat angles P-C4'-P energy: -20.556 tors. eta vs tors. theta energy: -29.963 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -614.054268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.054268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.237132 (E_RNA) where: Base-Base interactions energy: -442.239 where: short stacking energy: -168.792 Base-Backbone interact. energy: -0.002 local terms energy: -171.995509 where: bonds (distance) C4'-P energy: -24.447 bonds (distance) P-C4' energy: -33.288 flat angles C4'-P-C4' energy: -35.082 flat angles P-C4'-P energy: -25.566 tors. eta vs tors. theta energy: -53.613 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -598.950274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.950274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.138005 (E_RNA) where: Base-Base interactions energy: -443.155 where: short stacking energy: -173.177 Base-Backbone interact. energy: -0.281 local terms energy: -155.702069 where: bonds (distance) C4'-P energy: -24.100 bonds (distance) P-C4' energy: -23.333 flat angles C4'-P-C4' energy: -32.910 flat angles P-C4'-P energy: -26.279 tors. eta vs tors. theta energy: -49.080 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -592.945473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.945473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.397891 (E_RNA) where: Base-Base interactions energy: -436.390 where: short stacking energy: -169.424 Base-Backbone interact. energy: -0.590 local terms energy: -156.418199 where: bonds (distance) C4'-P energy: -27.374 bonds (distance) P-C4' energy: -24.313 flat angles C4'-P-C4' energy: -30.236 flat angles P-C4'-P energy: -24.490 tors. eta vs tors. theta energy: -50.005 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -559.839948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.839948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.149093 (E_RNA) where: Base-Base interactions energy: -413.709 where: short stacking energy: -157.821 Base-Backbone interact. energy: 0.273 local terms energy: -146.712975 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -32.782 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -40.350 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -560.003339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.003339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.174944 (E_RNA) where: Base-Base interactions energy: -413.555 where: short stacking energy: -156.186 Base-Backbone interact. energy: -1.118 local terms energy: -145.502104 where: bonds (distance) C4'-P energy: -26.685 bonds (distance) P-C4' energy: -23.040 flat angles C4'-P-C4' energy: -26.288 flat angles P-C4'-P energy: -24.796 tors. eta vs tors. theta energy: -44.693 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -539.887547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.887547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.344647 (E_RNA) where: Base-Base interactions energy: -407.548 where: short stacking energy: -149.905 Base-Backbone interact. energy: 0.640 local terms energy: -133.436315 where: bonds (distance) C4'-P energy: -21.802 bonds (distance) P-C4' energy: -19.120 flat angles C4'-P-C4' energy: -31.930 flat angles P-C4'-P energy: -22.047 tors. eta vs tors. theta energy: -38.538 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -512.998771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.998771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.159891 (E_RNA) where: Base-Base interactions energy: -389.605 where: short stacking energy: -140.291 Base-Backbone interact. energy: 1.791 local terms energy: -125.345648 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -20.556 flat angles C4'-P-C4' energy: -27.767 flat angles P-C4'-P energy: -15.360 tors. eta vs tors. theta energy: -37.701 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -504.626043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.626043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.216796 (E_RNA) where: Base-Base interactions energy: -375.816 where: short stacking energy: -137.596 Base-Backbone interact. energy: 0.124 local terms energy: -132.524315 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -28.382 flat angles C4'-P-C4' energy: -24.071 flat angles P-C4'-P energy: -19.075 tors. eta vs tors. theta energy: -35.155 Dist. restrs. and SS energy: 3.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -484.730204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.730204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.372316 (E_RNA) where: Base-Base interactions energy: -348.615 where: short stacking energy: -131.981 Base-Backbone interact. energy: 1.661 local terms energy: -140.418297 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -31.777 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -15.241 tors. eta vs tors. theta energy: -37.872 Dist. restrs. and SS energy: 2.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -438.534802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.534802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.662832 (E_RNA) where: Base-Base interactions energy: -323.643 where: short stacking energy: -114.796 Base-Backbone interact. energy: 0.611 local terms energy: -116.631540 where: bonds (distance) C4'-P energy: -18.887 bonds (distance) P-C4' energy: -16.982 flat angles C4'-P-C4' energy: -30.099 flat angles P-C4'-P energy: -20.658 tors. eta vs tors. theta energy: -30.005 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -604.462379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.462379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.974417 (E_RNA) where: Base-Base interactions energy: -436.659 where: short stacking energy: -169.829 Base-Backbone interact. energy: -0.000 local terms energy: -168.315284 where: bonds (distance) C4'-P energy: -26.879 bonds (distance) P-C4' energy: -27.967 flat angles C4'-P-C4' energy: -35.497 flat angles P-C4'-P energy: -26.021 tors. eta vs tors. theta energy: -51.950 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -609.896299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.896299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.146032 (E_RNA) where: Base-Base interactions energy: -448.023 where: short stacking energy: -171.905 Base-Backbone interact. energy: -0.001 local terms energy: -162.122863 where: bonds (distance) C4'-P energy: -28.680 bonds (distance) P-C4' energy: -29.806 flat angles C4'-P-C4' energy: -28.155 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -51.719 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -564.637340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.637340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.939565 (E_RNA) where: Base-Base interactions energy: -412.203 where: short stacking energy: -149.751 Base-Backbone interact. energy: -0.804 local terms energy: -151.933289 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -28.524 flat angles C4'-P-C4' energy: -34.147 flat angles P-C4'-P energy: -20.555 tors. eta vs tors. theta energy: -41.408 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -584.889963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.889963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.198549 (E_RNA) where: Base-Base interactions energy: -430.665 where: short stacking energy: -168.436 Base-Backbone interact. energy: -0.413 local terms energy: -154.120584 where: bonds (distance) C4'-P energy: -24.919 bonds (distance) P-C4' energy: -24.694 flat angles C4'-P-C4' energy: -28.370 flat angles P-C4'-P energy: -27.024 tors. eta vs tors. theta energy: -49.114 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -562.271783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.271783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.096055 (E_RNA) where: Base-Base interactions energy: -421.174 where: short stacking energy: -156.159 Base-Backbone interact. energy: 1.395 local terms energy: -143.316577 where: bonds (distance) C4'-P energy: -20.552 bonds (distance) P-C4' energy: -24.734 flat angles C4'-P-C4' energy: -33.276 flat angles P-C4'-P energy: -21.984 tors. eta vs tors. theta energy: -42.771 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -544.978468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.978468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.270730 (E_RNA) where: Base-Base interactions energy: -401.655 where: short stacking energy: -159.050 Base-Backbone interact. energy: 0.012 local terms energy: -143.627367 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -24.895 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -22.048 tors. eta vs tors. theta energy: -41.334 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -514.049345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.049345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.637512 (E_RNA) where: Base-Base interactions energy: -388.484 where: short stacking energy: -132.912 Base-Backbone interact. energy: -0.429 local terms energy: -125.724978 where: bonds (distance) C4'-P energy: -22.939 bonds (distance) P-C4' energy: -19.010 flat angles C4'-P-C4' energy: -25.704 flat angles P-C4'-P energy: -17.333 tors. eta vs tors. theta energy: -40.739 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -506.893075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.893075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.463255 (E_RNA) where: Base-Base interactions energy: -379.555 where: short stacking energy: -142.330 Base-Backbone interact. energy: 0.722 local terms energy: -129.630298 where: bonds (distance) C4'-P energy: -19.077 bonds (distance) P-C4' energy: -25.272 flat angles C4'-P-C4' energy: -28.175 flat angles P-C4'-P energy: -13.404 tors. eta vs tors. theta energy: -43.703 Dist. restrs. and SS energy: 1.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -504.988241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.988241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.795445 (E_RNA) where: Base-Base interactions energy: -370.627 where: short stacking energy: -147.860 Base-Backbone interact. energy: 4.325 local terms energy: -141.493958 where: bonds (distance) C4'-P energy: -24.741 bonds (distance) P-C4' energy: -24.247 flat angles C4'-P-C4' energy: -30.633 flat angles P-C4'-P energy: -19.819 tors. eta vs tors. theta energy: -42.054 Dist. restrs. and SS energy: 2.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -431.699916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.699916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.546568 (E_RNA) where: Base-Base interactions energy: -314.251 where: short stacking energy: -106.956 Base-Backbone interact. energy: 0.094 local terms energy: -124.389765 where: bonds (distance) C4'-P energy: -24.779 bonds (distance) P-C4' energy: -25.122 flat angles C4'-P-C4' energy: -28.499 flat angles P-C4'-P energy: -17.146 tors. eta vs tors. theta energy: -28.844 Dist. restrs. and SS energy: 6.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -610.250538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.250538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.284778 (E_RNA) where: Base-Base interactions energy: -447.558 where: short stacking energy: -173.391 Base-Backbone interact. energy: -0.001 local terms energy: -162.725688 where: bonds (distance) C4'-P energy: -19.916 bonds (distance) P-C4' energy: -32.041 flat angles C4'-P-C4' energy: -32.795 flat angles P-C4'-P energy: -26.817 tors. eta vs tors. theta energy: -51.157 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -600.990776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.990776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.245469 (E_RNA) where: Base-Base interactions energy: -439.075 where: short stacking energy: -167.991 Base-Backbone interact. energy: -0.003 local terms energy: -162.167338 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -29.807 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -52.406 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -556.618261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.618261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.884787 (E_RNA) where: Base-Base interactions energy: -403.856 where: short stacking energy: -147.446 Base-Backbone interact. energy: -2.615 local terms energy: -150.413448 where: bonds (distance) C4'-P energy: -28.916 bonds (distance) P-C4' energy: -30.010 flat angles C4'-P-C4' energy: -27.725 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -40.708 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -586.255680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.255680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.753625 (E_RNA) where: Base-Base interactions energy: -429.144 where: short stacking energy: -166.730 Base-Backbone interact. energy: -0.577 local terms energy: -157.032800 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -26.762 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: -49.199 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -557.077947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.077947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.850048 (E_RNA) where: Base-Base interactions energy: -418.782 where: short stacking energy: -156.084 Base-Backbone interact. energy: -0.009 local terms energy: -139.058746 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -22.326 flat angles C4'-P-C4' energy: -34.928 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -37.897 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -558.703134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.703134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.078007 (E_RNA) where: Base-Base interactions energy: -411.090 where: short stacking energy: -153.897 Base-Backbone interact. energy: -0.986 local terms energy: -147.002166 where: bonds (distance) C4'-P energy: -23.089 bonds (distance) P-C4' energy: -23.149 flat angles C4'-P-C4' energy: -27.704 flat angles P-C4'-P energy: -28.087 tors. eta vs tors. theta energy: -44.974 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -525.844485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.844485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.733599 (E_RNA) where: Base-Base interactions energy: -390.859 where: short stacking energy: -143.961 Base-Backbone interact. energy: 2.579 local terms energy: -138.453116 where: bonds (distance) C4'-P energy: -27.631 bonds (distance) P-C4' energy: -23.279 flat angles C4'-P-C4' energy: -23.801 flat angles P-C4'-P energy: -23.641 tors. eta vs tors. theta energy: -40.101 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -514.645699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.645699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.780499 (E_RNA) where: Base-Base interactions energy: -390.195 where: short stacking energy: -143.495 Base-Backbone interact. energy: 4.792 local terms energy: -130.377822 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -17.689 flat angles C4'-P-C4' energy: -25.156 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -40.776 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -502.283703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.283703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.937627 (E_RNA) where: Base-Base interactions energy: -367.741 where: short stacking energy: -135.530 Base-Backbone interact. energy: 3.904 local terms energy: -139.100675 where: bonds (distance) C4'-P energy: -24.341 bonds (distance) P-C4' energy: -25.204 flat angles C4'-P-C4' energy: -28.825 flat angles P-C4'-P energy: -21.115 tors. eta vs tors. theta energy: -39.615 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -375.450288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.450288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.445536 (E_RNA) where: Base-Base interactions energy: -268.686 where: short stacking energy: -102.300 Base-Backbone interact. energy: -0.122 local terms energy: -116.636860 where: bonds (distance) C4'-P energy: -25.015 bonds (distance) P-C4' energy: -30.670 flat angles C4'-P-C4' energy: -20.880 flat angles P-C4'-P energy: -15.836 tors. eta vs tors. theta energy: -24.237 Dist. restrs. and SS energy: 9.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -609.792312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.792312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.003164 (E_RNA) where: Base-Base interactions energy: -450.125 where: short stacking energy: -176.118 Base-Backbone interact. energy: -0.001 local terms energy: -159.876957 where: bonds (distance) C4'-P energy: -28.386 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -32.176 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -51.015 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -600.656296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.656296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.740049 (E_RNA) where: Base-Base interactions energy: -439.204 where: short stacking energy: -165.877 Base-Backbone interact. energy: -0.001 local terms energy: -162.402755 where: bonds (distance) C4'-P energy: -27.107 bonds (distance) P-C4' energy: -30.002 flat angles C4'-P-C4' energy: -28.402 flat angles P-C4'-P energy: -28.055 tors. eta vs tors. theta energy: -48.836 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.868 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -596.097764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.097764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.756010 (E_RNA) where: Base-Base interactions energy: -434.685 where: short stacking energy: -171.147 Base-Backbone interact. energy: -0.080 local terms energy: -161.990920 where: bonds (distance) C4'-P energy: -30.174 bonds (distance) P-C4' energy: -23.510 flat angles C4'-P-C4' energy: -32.685 flat angles P-C4'-P energy: -25.314 tors. eta vs tors. theta energy: -50.308 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -545.984628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.984628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.177254 (E_RNA) where: Base-Base interactions energy: -400.780 where: short stacking energy: -145.510 Base-Backbone interact. energy: -1.944 local terms energy: -143.452782 where: bonds (distance) C4'-P energy: -28.692 bonds (distance) P-C4' energy: -21.109 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -20.638 tors. eta vs tors. theta energy: -42.785 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -565.847616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.847616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.162360 (E_RNA) where: Base-Base interactions energy: -411.091 where: short stacking energy: -154.010 Base-Backbone interact. energy: -0.939 local terms energy: -154.132436 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -29.403 flat angles C4'-P-C4' energy: -30.007 flat angles P-C4'-P energy: -24.677 tors. eta vs tors. theta energy: -44.598 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -537.613369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.613369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.924074 (E_RNA) where: Base-Base interactions energy: -397.587 where: short stacking energy: -144.575 Base-Backbone interact. energy: -0.156 local terms energy: -140.180951 where: bonds (distance) C4'-P energy: -23.550 bonds (distance) P-C4' energy: -23.631 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -22.044 tors. eta vs tors. theta energy: -39.968 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -506.400232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.400232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.125633 (E_RNA) where: Base-Base interactions energy: -377.794 where: short stacking energy: -132.843 Base-Backbone interact. energy: 1.861 local terms energy: -135.193276 where: bonds (distance) C4'-P energy: -21.560 bonds (distance) P-C4' energy: -24.639 flat angles C4'-P-C4' energy: -29.013 flat angles P-C4'-P energy: -20.874 tors. eta vs tors. theta energy: -39.106 Dist. restrs. and SS energy: 4.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -516.817618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.817618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.980229 (E_RNA) where: Base-Base interactions energy: -373.223 where: short stacking energy: -139.377 Base-Backbone interact. energy: 0.315 local terms energy: -145.072549 where: bonds (distance) C4'-P energy: -22.903 bonds (distance) P-C4' energy: -25.991 flat angles C4'-P-C4' energy: -33.691 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -40.402 Dist. restrs. and SS energy: 1.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -492.448267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.448267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.551669 (E_RNA) where: Base-Base interactions energy: -372.402 where: short stacking energy: -137.719 Base-Backbone interact. energy: -0.194 local terms energy: -122.503297 where: bonds (distance) C4'-P energy: -19.566 bonds (distance) P-C4' energy: -18.556 flat angles C4'-P-C4' energy: -26.044 flat angles P-C4'-P energy: -18.581 tors. eta vs tors. theta energy: -39.756 Dist. restrs. and SS energy: 2.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.547 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -401.206351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.206351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.904251 (E_RNA) where: Base-Base interactions energy: -298.906 where: short stacking energy: -96.144 Base-Backbone interact. energy: 1.368 local terms energy: -107.366461 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -21.665 flat angles C4'-P-C4' energy: -18.891 flat angles P-C4'-P energy: -16.357 tors. eta vs tors. theta energy: -24.323 Dist. restrs. and SS energy: 3.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -603.260595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.260595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.364115 (E_RNA) where: Base-Base interactions energy: -446.241 where: short stacking energy: -172.384 Base-Backbone interact. energy: -0.001 local terms energy: -157.121507 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -26.020 flat angles C4'-P-C4' energy: -34.105 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -51.096 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -599.931332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.931332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.143673 (E_RNA) where: Base-Base interactions energy: -442.843 where: short stacking energy: -173.445 Base-Backbone interact. energy: -0.001 local terms energy: -157.300045 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -21.399 flat angles C4'-P-C4' energy: -32.796 flat angles P-C4'-P energy: -27.044 tors. eta vs tors. theta energy: -50.563 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -592.851679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.851679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.022728 (E_RNA) where: Base-Base interactions energy: -438.059 where: short stacking energy: -169.465 Base-Backbone interact. energy: -0.003 local terms energy: -155.722575 where: bonds (distance) C4'-P energy: -24.350 bonds (distance) P-C4' energy: -29.772 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -19.980 tors. eta vs tors. theta energy: -49.941 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.762 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -565.372106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.372106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.550599 (E_RNA) where: Base-Base interactions energy: -421.843 where: short stacking energy: -158.270 Base-Backbone interact. energy: 1.302 local terms energy: -145.009896 where: bonds (distance) C4'-P energy: -23.392 bonds (distance) P-C4' energy: -26.998 flat angles C4'-P-C4' energy: -26.209 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: -45.724 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -541.529971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.529971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.718056 (E_RNA) where: Base-Base interactions energy: -395.573 where: short stacking energy: -148.038 Base-Backbone interact. energy: -1.525 local terms energy: -145.620039 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -27.122 flat angles C4'-P-C4' energy: -32.042 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -39.078 Dist. restrs. and SS energy: 1.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -531.019271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.019271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.632963 (E_RNA) where: Base-Base interactions energy: -386.426 where: short stacking energy: -144.946 Base-Backbone interact. energy: -0.750 local terms energy: -144.457023 where: bonds (distance) C4'-P energy: -28.090 bonds (distance) P-C4' energy: -20.103 flat angles C4'-P-C4' energy: -29.791 flat angles P-C4'-P energy: -25.005 tors. eta vs tors. theta energy: -41.468 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -525.574250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.574250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.349986 (E_RNA) where: Base-Base interactions energy: -378.802 where: short stacking energy: -138.698 Base-Backbone interact. energy: 1.892 local terms energy: -151.439584 where: bonds (distance) C4'-P energy: -23.905 bonds (distance) P-C4' energy: -30.093 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -42.012 Dist. restrs. and SS energy: 2.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -507.332273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.332273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.709824 (E_RNA) where: Base-Base interactions energy: -377.812 where: short stacking energy: -137.180 Base-Backbone interact. energy: 0.309 local terms energy: -131.603823 where: bonds (distance) C4'-P energy: -22.601 bonds (distance) P-C4' energy: -28.081 flat angles C4'-P-C4' energy: -24.427 flat angles P-C4'-P energy: -18.723 tors. eta vs tors. theta energy: -37.772 Dist. restrs. and SS energy: 1.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -498.904597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.904597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.658020 (E_RNA) where: Base-Base interactions energy: -374.839 where: short stacking energy: -135.509 Base-Backbone interact. energy: 0.134 local terms energy: -124.953326 where: bonds (distance) C4'-P energy: -21.566 bonds (distance) P-C4' energy: -20.784 flat angles C4'-P-C4' energy: -27.711 flat angles P-C4'-P energy: -16.610 tors. eta vs tors. theta energy: -38.283 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -444.947482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.947482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.065894 (E_RNA) where: Base-Base interactions energy: -336.393 where: short stacking energy: -115.417 Base-Backbone interact. energy: 1.103 local terms energy: -111.776072 where: bonds (distance) C4'-P energy: -16.861 bonds (distance) P-C4' energy: -21.366 flat angles C4'-P-C4' energy: -25.182 flat angles P-C4'-P energy: -16.826 tors. eta vs tors. theta energy: -31.541 Dist. restrs. and SS energy: 2.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -601.775746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.775746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.942377 (E_RNA) where: Base-Base interactions energy: -443.877 where: short stacking energy: -171.283 Base-Backbone interact. energy: -0.003 local terms energy: -158.061768 where: bonds (distance) C4'-P energy: -25.665 bonds (distance) P-C4' energy: -27.328 flat angles C4'-P-C4' energy: -30.739 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -49.920 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -607.239839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.239839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.381459 (E_RNA) where: Base-Base interactions energy: -452.205 where: short stacking energy: -173.274 Base-Backbone interact. energy: -0.000 local terms energy: -155.176439 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -33.794 flat angles P-C4'-P energy: -22.636 tors. eta vs tors. theta energy: -49.306 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -570.729529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.729529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.401666 (E_RNA) where: Base-Base interactions energy: -417.394 where: short stacking energy: -157.817 Base-Backbone interact. energy: 0.138 local terms energy: -154.146192 where: bonds (distance) C4'-P energy: -29.923 bonds (distance) P-C4' energy: -25.472 flat angles C4'-P-C4' energy: -32.594 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -42.624 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -575.819052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.819052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.952558 (E_RNA) where: Base-Base interactions energy: -434.093 where: short stacking energy: -166.056 Base-Backbone interact. energy: -0.024 local terms energy: -141.835574 where: bonds (distance) C4'-P energy: -17.979 bonds (distance) P-C4' energy: -30.346 flat angles C4'-P-C4' energy: -23.544 flat angles P-C4'-P energy: -23.507 tors. eta vs tors. theta energy: -46.458 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -542.497056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.497056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.214240 (E_RNA) where: Base-Base interactions energy: -398.722 where: short stacking energy: -147.859 Base-Backbone interact. energy: -0.159 local terms energy: -144.333206 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -19.475 flat angles C4'-P-C4' energy: -36.089 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -41.675 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -524.172248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.172248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.182891 (E_RNA) where: Base-Base interactions energy: -374.568 where: short stacking energy: -143.264 Base-Backbone interact. energy: -0.369 local terms energy: -150.246043 where: bonds (distance) C4'-P energy: -28.373 bonds (distance) P-C4' energy: -28.621 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -42.042 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -524.035533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.035533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.574290 (E_RNA) where: Base-Base interactions energy: -398.449 where: short stacking energy: -147.940 Base-Backbone interact. energy: -1.019 local terms energy: -125.106593 where: bonds (distance) C4'-P energy: -14.542 bonds (distance) P-C4' energy: -19.408 flat angles C4'-P-C4' energy: -27.954 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -42.340 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -506.859195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.859195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.658346 (E_RNA) where: Base-Base interactions energy: -377.833 where: short stacking energy: -144.879 Base-Backbone interact. energy: -0.086 local terms energy: -131.275703 where: bonds (distance) C4'-P energy: -21.985 bonds (distance) P-C4' energy: -23.917 flat angles C4'-P-C4' energy: -29.008 flat angles P-C4'-P energy: -19.364 tors. eta vs tors. theta energy: -37.003 Dist. restrs. and SS energy: 1.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.536 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -492.323452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.323452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.381294 (E_RNA) where: Base-Base interactions energy: -371.635 where: short stacking energy: -141.993 Base-Backbone interact. energy: -0.523 local terms energy: -123.223578 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -18.668 flat angles C4'-P-C4' energy: -25.928 flat angles P-C4'-P energy: -18.247 tors. eta vs tors. theta energy: -39.288 Dist. restrs. and SS energy: 3.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -492.501001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.501001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.173100 (E_RNA) where: Base-Base interactions energy: -372.823 where: short stacking energy: -137.751 Base-Backbone interact. energy: 1.521 local terms energy: -121.871075 where: bonds (distance) C4'-P energy: -24.296 bonds (distance) P-C4' energy: -19.692 flat angles C4'-P-C4' energy: -26.715 flat angles P-C4'-P energy: -17.228 tors. eta vs tors. theta energy: -33.939 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -605.880866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.880866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.948400 (E_RNA) where: Base-Base interactions energy: -446.122 where: short stacking energy: -173.968 Base-Backbone interact. energy: -0.045 local terms energy: -159.781336 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -32.460 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -51.316 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -604.704846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.704846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.879577 (E_RNA) where: Base-Base interactions energy: -437.516 where: short stacking energy: -171.508 Base-Backbone interact. energy: -0.000 local terms energy: -167.363170 where: bonds (distance) C4'-P energy: -27.449 bonds (distance) P-C4' energy: -29.155 flat angles C4'-P-C4' energy: -35.991 flat angles P-C4'-P energy: -25.367 tors. eta vs tors. theta energy: -49.401 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -571.894432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.894432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.203262 (E_RNA) where: Base-Base interactions energy: -429.259 where: short stacking energy: -161.988 Base-Backbone interact. energy: 0.642 local terms energy: -143.585577 where: bonds (distance) C4'-P energy: -20.700 bonds (distance) P-C4' energy: -24.109 flat angles C4'-P-C4' energy: -28.930 flat angles P-C4'-P energy: -23.500 tors. eta vs tors. theta energy: -46.347 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -591.266338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.266338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.411197 (E_RNA) where: Base-Base interactions energy: -428.303 where: short stacking energy: -167.511 Base-Backbone interact. energy: -0.413 local terms energy: -162.939288 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -31.417 flat angles C4'-P-C4' energy: -36.161 flat angles P-C4'-P energy: -20.891 tors. eta vs tors. theta energy: -49.171 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -546.761412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.761412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.336591 (E_RNA) where: Base-Base interactions energy: -414.892 where: short stacking energy: -158.909 Base-Backbone interact. energy: 1.889 local terms energy: -134.333926 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -19.103 flat angles C4'-P-C4' energy: -30.056 flat angles P-C4'-P energy: -20.198 tors. eta vs tors. theta energy: -42.158 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -534.067659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.067659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.651863 (E_RNA) where: Base-Base interactions energy: -389.538 where: short stacking energy: -142.030 Base-Backbone interact. energy: -0.674 local terms energy: -144.440485 where: bonds (distance) C4'-P energy: -25.867 bonds (distance) P-C4' energy: -27.094 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -19.493 tors. eta vs tors. theta energy: -41.385 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -522.348346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.348346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.934437 (E_RNA) where: Base-Base interactions energy: -384.343 where: short stacking energy: -142.877 Base-Backbone interact. energy: 3.068 local terms energy: -141.659361 where: bonds (distance) C4'-P energy: -20.734 bonds (distance) P-C4' energy: -28.556 flat angles C4'-P-C4' energy: -28.805 flat angles P-C4'-P energy: -25.181 tors. eta vs tors. theta energy: -38.383 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -508.736346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.736346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.349507 (E_RNA) where: Base-Base interactions energy: -373.929 where: short stacking energy: -134.183 Base-Backbone interact. energy: 0.906 local terms energy: -137.326173 where: bonds (distance) C4'-P energy: -16.258 bonds (distance) P-C4' energy: -29.326 flat angles C4'-P-C4' energy: -32.239 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: -38.666 Dist. restrs. and SS energy: 1.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -496.872686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.872686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.288241 (E_RNA) where: Base-Base interactions energy: -375.587 where: short stacking energy: -144.390 Base-Backbone interact. energy: 1.769 local terms energy: -126.755190 where: bonds (distance) C4'-P energy: -11.180 bonds (distance) P-C4' energy: -28.428 flat angles C4'-P-C4' energy: -29.009 flat angles P-C4'-P energy: -18.339 tors. eta vs tors. theta energy: -39.799 Dist. restrs. and SS energy: 3.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -480.904296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.904296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.211591 (E_RNA) where: Base-Base interactions energy: -347.862 where: short stacking energy: -123.668 Base-Backbone interact. energy: -1.116 local terms energy: -133.233560 where: bonds (distance) C4'-P energy: -23.417 bonds (distance) P-C4' energy: -25.109 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -11.277 tors. eta vs tors. theta energy: -41.800 Dist. restrs. and SS energy: 1.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -605.079034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.079034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.141970 (E_RNA) where: Base-Base interactions energy: -449.753 where: short stacking energy: -175.957 Base-Backbone interact. energy: -0.000 local terms energy: -155.388693 where: bonds (distance) C4'-P energy: -26.319 bonds (distance) P-C4' energy: -23.040 flat angles C4'-P-C4' energy: -29.957 flat angles P-C4'-P energy: -24.485 tors. eta vs tors. theta energy: -51.589 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -606.878509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.878509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.087030 (E_RNA) where: Base-Base interactions energy: -443.285 where: short stacking energy: -172.773 Base-Backbone interact. energy: -0.001 local terms energy: -163.801524 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -30.319 flat angles C4'-P-C4' energy: -33.605 flat angles P-C4'-P energy: -23.897 tors. eta vs tors. theta energy: -51.589 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -594.454829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.454829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.538977 (E_RNA) where: Base-Base interactions energy: -442.386 where: short stacking energy: -168.365 Base-Backbone interact. energy: -0.015 local terms energy: -152.138249 where: bonds (distance) C4'-P energy: -24.858 bonds (distance) P-C4' energy: -22.646 flat angles C4'-P-C4' energy: -32.359 flat angles P-C4'-P energy: -23.913 tors. eta vs tors. theta energy: -48.362 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -565.998385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.998385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.603037 (E_RNA) where: Base-Base interactions energy: -414.637 where: short stacking energy: -155.267 Base-Backbone interact. energy: -1.123 local terms energy: -150.984184 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -27.550 flat angles C4'-P-C4' energy: -29.529 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -45.671 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -530.602998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.602998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.630275 (E_RNA) where: Base-Base interactions energy: -389.864 where: short stacking energy: -151.688 Base-Backbone interact. energy: -0.095 local terms energy: -141.671389 where: bonds (distance) C4'-P energy: -27.646 bonds (distance) P-C4' energy: -27.267 flat angles C4'-P-C4' energy: -27.715 flat angles P-C4'-P energy: -18.265 tors. eta vs tors. theta energy: -40.778 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -533.653303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.653303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.990069 (E_RNA) where: Base-Base interactions energy: -389.445 where: short stacking energy: -143.740 Base-Backbone interact. energy: 4.106 local terms energy: -150.651594 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -29.251 flat angles C4'-P-C4' energy: -28.217 flat angles P-C4'-P energy: -25.964 tors. eta vs tors. theta energy: -40.295 Dist. restrs. and SS energy: 2.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -504.585991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.585991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.130684 (E_RNA) where: Base-Base interactions energy: -370.122 where: short stacking energy: -134.091 Base-Backbone interact. energy: 1.434 local terms energy: -136.442903 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -15.798 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -20.810 tors. eta vs tors. theta energy: -40.597 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -529.015268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.015268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.538434 (E_RNA) where: Base-Base interactions energy: -398.406 where: short stacking energy: -150.669 Base-Backbone interact. energy: 1.037 local terms energy: -132.169505 where: bonds (distance) C4'-P energy: -20.477 bonds (distance) P-C4' energy: -25.953 flat angles C4'-P-C4' energy: -30.236 flat angles P-C4'-P energy: -16.878 tors. eta vs tors. theta energy: -38.625 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -492.524428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.524428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.530930 (E_RNA) where: Base-Base interactions energy: -360.637 where: short stacking energy: -131.829 Base-Backbone interact. energy: -0.172 local terms energy: -134.550877 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -21.932 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -34.877 Dist. restrs. and SS energy: 2.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.828 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -486.626830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.626830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.196563 (E_RNA) where: Base-Base interactions energy: -374.805 where: short stacking energy: -143.086 Base-Backbone interact. energy: 6.615 local terms energy: -119.006554 where: bonds (distance) C4'-P energy: -15.846 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -25.643 flat angles P-C4'-P energy: -17.567 tors. eta vs tors. theta energy: -36.021 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -601.403494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.403494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.711870 (E_RNA) where: Base-Base interactions energy: -448.957 where: short stacking energy: -172.987 Base-Backbone interact. energy: -0.330 local terms energy: -152.425179 where: bonds (distance) C4'-P energy: -25.566 bonds (distance) P-C4' energy: -26.287 flat angles C4'-P-C4' energy: -27.719 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -48.203 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -602.021313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.021313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.143343 (E_RNA) where: Base-Base interactions energy: -439.399 where: short stacking energy: -169.800 Base-Backbone interact. energy: -0.001 local terms energy: -162.743547 where: bonds (distance) C4'-P energy: -22.254 bonds (distance) P-C4' energy: -29.178 flat angles C4'-P-C4' energy: -33.750 flat angles P-C4'-P energy: -26.198 tors. eta vs tors. theta energy: -51.364 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -599.061577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.061577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.354397 (E_RNA) where: Base-Base interactions energy: -440.494 where: short stacking energy: -173.777 Base-Backbone interact. energy: -0.000 local terms energy: -158.860039 where: bonds (distance) C4'-P energy: -22.240 bonds (distance) P-C4' energy: -27.133 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -26.574 tors. eta vs tors. theta energy: -50.219 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -535.883772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.883772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.380732 (E_RNA) where: Base-Base interactions energy: -399.606 where: short stacking energy: -146.620 Base-Backbone interact. energy: -0.434 local terms energy: -136.341248 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -25.471 flat angles C4'-P-C4' energy: -27.498 flat angles P-C4'-P energy: -16.475 tors. eta vs tors. theta energy: -41.714 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -564.873934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.873934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.097804 (E_RNA) where: Base-Base interactions energy: -412.034 where: short stacking energy: -153.783 Base-Backbone interact. energy: 0.344 local terms energy: -153.407762 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -30.706 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -45.347 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -518.480232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.480232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.132635 (E_RNA) where: Base-Base interactions energy: -384.546 where: short stacking energy: -138.589 Base-Backbone interact. energy: 0.105 local terms energy: -134.690784 where: bonds (distance) C4'-P energy: -19.551 bonds (distance) P-C4' energy: -23.286 flat angles C4'-P-C4' energy: -26.526 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -42.362 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -516.613280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.613280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.193250 (E_RNA) where: Base-Base interactions energy: -379.583 where: short stacking energy: -134.408 Base-Backbone interact. energy: -0.509 local terms energy: -139.033600 where: bonds (distance) C4'-P energy: -25.131 bonds (distance) P-C4' energy: -23.720 flat angles C4'-P-C4' energy: -30.424 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -39.987 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.932 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -501.183487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.183487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.922944 (E_RNA) where: Base-Base interactions energy: -367.059 where: short stacking energy: -145.134 Base-Backbone interact. energy: -0.097 local terms energy: -136.759764 where: bonds (distance) C4'-P energy: -27.652 bonds (distance) P-C4' energy: -19.358 flat angles C4'-P-C4' energy: -29.106 flat angles P-C4'-P energy: -19.897 tors. eta vs tors. theta energy: -40.746 Dist. restrs. and SS energy: 1.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.993 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -487.454822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.454822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.923000 (E_RNA) where: Base-Base interactions energy: -370.226 where: short stacking energy: -136.750 Base-Backbone interact. energy: 0.314 local terms energy: -124.010308 where: bonds (distance) C4'-P energy: -22.776 bonds (distance) P-C4' energy: -22.881 flat angles C4'-P-C4' energy: -24.947 flat angles P-C4'-P energy: -18.446 tors. eta vs tors. theta energy: -34.960 Dist. restrs. and SS energy: 6.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -511.269759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.269759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.900839 (E_RNA) where: Base-Base interactions energy: -388.155 where: short stacking energy: -141.760 Base-Backbone interact. energy: -0.781 local terms energy: -122.964840 where: bonds (distance) C4'-P energy: -9.430 bonds (distance) P-C4' energy: -24.445 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -18.790 tors. eta vs tors. theta energy: -40.166 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -619.375789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.375789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.528801 (E_RNA) where: Base-Base interactions energy: -449.935 where: short stacking energy: -175.446 Base-Backbone interact. energy: -0.000 local terms energy: -169.593648 where: bonds (distance) C4'-P energy: -28.910 bonds (distance) P-C4' energy: -32.130 flat angles C4'-P-C4' energy: -33.527 flat angles P-C4'-P energy: -24.160 tors. eta vs tors. theta energy: -50.867 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -599.425872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.425872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.559137 (E_RNA) where: Base-Base interactions energy: -438.848 where: short stacking energy: -171.187 Base-Backbone interact. energy: -0.402 local terms energy: -160.309413 where: bonds (distance) C4'-P energy: -27.378 bonds (distance) P-C4' energy: -28.161 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -50.940 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -555.082551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.082551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.309713 (E_RNA) where: Base-Base interactions energy: -406.843 where: short stacking energy: -153.261 Base-Backbone interact. energy: 1.261 local terms energy: -149.728070 where: bonds (distance) C4'-P energy: -26.235 bonds (distance) P-C4' energy: -29.093 flat angles C4'-P-C4' energy: -29.446 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -40.503 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -585.997400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.997400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.063931 (E_RNA) where: Base-Base interactions energy: -437.723 where: short stacking energy: -172.017 Base-Backbone interact. energy: -0.004 local terms energy: -148.337028 where: bonds (distance) C4'-P energy: -23.104 bonds (distance) P-C4' energy: -22.977 flat angles C4'-P-C4' energy: -31.908 flat angles P-C4'-P energy: -20.271 tors. eta vs tors. theta energy: -50.078 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -568.335582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.335582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.635528 (E_RNA) where: Base-Base interactions energy: -424.728 where: short stacking energy: -158.239 Base-Backbone interact. energy: -0.982 local terms energy: -142.925819 where: bonds (distance) C4'-P energy: -22.379 bonds (distance) P-C4' energy: -24.224 flat angles C4'-P-C4' energy: -26.836 flat angles P-C4'-P energy: -22.742 tors. eta vs tors. theta energy: -46.745 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -521.953814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.953814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.973621 (E_RNA) where: Base-Base interactions energy: -370.571 where: short stacking energy: -130.603 Base-Backbone interact. energy: -0.218 local terms energy: -152.185274 where: bonds (distance) C4'-P energy: -26.946 bonds (distance) P-C4' energy: -31.208 flat angles C4'-P-C4' energy: -32.273 flat angles P-C4'-P energy: -23.645 tors. eta vs tors. theta energy: -38.113 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -519.728002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.728002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.909472 (E_RNA) where: Base-Base interactions energy: -390.344 where: short stacking energy: -153.543 Base-Backbone interact. energy: -0.119 local terms energy: -131.446124 where: bonds (distance) C4'-P energy: -24.014 bonds (distance) P-C4' energy: -26.933 flat angles C4'-P-C4' energy: -23.306 flat angles P-C4'-P energy: -18.366 tors. eta vs tors. theta energy: -38.828 Dist. restrs. and SS energy: 2.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -518.406652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.406652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.423401 (E_RNA) where: Base-Base interactions energy: -378.068 where: short stacking energy: -138.302 Base-Backbone interact. energy: 1.503 local terms energy: -144.857839 where: bonds (distance) C4'-P energy: -27.838 bonds (distance) P-C4' energy: -30.513 flat angles C4'-P-C4' energy: -27.159 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: -39.743 Dist. restrs. and SS energy: 3.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -513.799293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.799293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.293083 (E_RNA) where: Base-Base interactions energy: -381.117 where: short stacking energy: -137.776 Base-Backbone interact. energy: 7.366 local terms energy: -140.618088 where: bonds (distance) C4'-P energy: -26.399 bonds (distance) P-C4' energy: -21.322 flat angles C4'-P-C4' energy: -31.066 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -41.522 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -479.761096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.761096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.193245 (E_RNA) where: Base-Base interactions energy: -363.453 where: short stacking energy: -137.336 Base-Backbone interact. energy: -0.722 local terms energy: -117.017907 where: bonds (distance) C4'-P energy: -16.361 bonds (distance) P-C4' energy: -21.684 flat angles C4'-P-C4' energy: -18.038 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -36.845 Dist. restrs. and SS energy: 1.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -607.319877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.319877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.540181 (E_RNA) where: Base-Base interactions energy: -443.617 where: short stacking energy: -175.126 Base-Backbone interact. energy: -0.123 local terms energy: -163.800402 where: bonds (distance) C4'-P energy: -30.371 bonds (distance) P-C4' energy: -28.458 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -49.894 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -590.848832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.848832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.936120 (E_RNA) where: Base-Base interactions energy: -427.199 where: short stacking energy: -164.598 Base-Backbone interact. energy: -0.001 local terms energy: -163.736108 where: bonds (distance) C4'-P energy: -23.781 bonds (distance) P-C4' energy: -31.513 flat angles C4'-P-C4' energy: -31.923 flat angles P-C4'-P energy: -25.195 tors. eta vs tors. theta energy: -51.325 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -551.538819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.538819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.834570 (E_RNA) where: Base-Base interactions energy: -406.629 where: short stacking energy: -152.411 Base-Backbone interact. energy: 1.120 local terms energy: -146.326295 where: bonds (distance) C4'-P energy: -22.808 bonds (distance) P-C4' energy: -29.777 flat angles C4'-P-C4' energy: -28.972 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -41.721 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -595.425614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.425614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.681369 (E_RNA) where: Base-Base interactions energy: -435.876 where: short stacking energy: -165.264 Base-Backbone interact. energy: -0.000 local terms energy: -159.804679 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -29.150 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -24.719 tors. eta vs tors. theta energy: -50.244 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -556.822594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.822594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.968216 (E_RNA) where: Base-Base interactions energy: -420.867 where: short stacking energy: -159.467 Base-Backbone interact. energy: -1.347 local terms energy: -134.754676 where: bonds (distance) C4'-P energy: -15.974 bonds (distance) P-C4' energy: -22.130 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: -46.305 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -520.311197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.311197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.330628 (E_RNA) where: Base-Base interactions energy: -382.787 where: short stacking energy: -146.807 Base-Backbone interact. energy: 0.061 local terms energy: -138.604480 where: bonds (distance) C4'-P energy: -20.086 bonds (distance) P-C4' energy: -28.952 flat angles C4'-P-C4' energy: -29.055 flat angles P-C4'-P energy: -19.881 tors. eta vs tors. theta energy: -40.630 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -518.260884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.260884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.784458 (E_RNA) where: Base-Base interactions energy: -375.822 where: short stacking energy: -141.354 Base-Backbone interact. energy: -0.314 local terms energy: -143.027967 where: bonds (distance) C4'-P energy: -29.004 bonds (distance) P-C4' energy: -26.163 flat angles C4'-P-C4' energy: -30.344 flat angles P-C4'-P energy: -16.753 tors. eta vs tors. theta energy: -40.763 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -536.823140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.823140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.560486 (E_RNA) where: Base-Base interactions energy: -397.858 where: short stacking energy: -146.584 Base-Backbone interact. energy: 0.817 local terms energy: -140.520051 where: bonds (distance) C4'-P energy: -18.942 bonds (distance) P-C4' energy: -25.045 flat angles C4'-P-C4' energy: -29.694 flat angles P-C4'-P energy: -25.914 tors. eta vs tors. theta energy: -40.925 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -493.657381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.657381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.193404 (E_RNA) where: Base-Base interactions energy: -354.195 where: short stacking energy: -130.634 Base-Backbone interact. energy: 1.721 local terms energy: -142.950850 where: bonds (distance) C4'-P energy: -28.155 bonds (distance) P-C4' energy: -28.061 flat angles C4'-P-C4' energy: -25.529 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -42.377 Dist. restrs. and SS energy: 1.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -473.297760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.297760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.480535 (E_RNA) where: Base-Base interactions energy: -360.510 where: short stacking energy: -139.593 Base-Backbone interact. energy: -0.464 local terms energy: -114.506898 where: bonds (distance) C4'-P energy: -19.236 bonds (distance) P-C4' energy: -9.618 flat angles C4'-P-C4' energy: -26.366 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -38.328 Dist. restrs. and SS energy: 2.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -607.388575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.388575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.597428 (E_RNA) where: Base-Base interactions energy: -436.396 where: short stacking energy: -167.572 Base-Backbone interact. energy: -0.001 local terms energy: -171.200272 where: bonds (distance) C4'-P energy: -32.524 bonds (distance) P-C4' energy: -26.312 flat angles C4'-P-C4' energy: -34.975 flat angles P-C4'-P energy: -27.433 tors. eta vs tors. theta energy: -49.958 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -601.123097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.123097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.191252 (E_RNA) where: Base-Base interactions energy: -443.059 where: short stacking energy: -174.087 Base-Backbone interact. energy: -0.002 local terms energy: -158.131010 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -26.950 flat angles C4'-P-C4' energy: -29.051 flat angles P-C4'-P energy: -24.049 tors. eta vs tors. theta energy: -51.098 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -596.587611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.587611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.784126 (E_RNA) where: Base-Base interactions energy: -444.299 where: short stacking energy: -170.461 Base-Backbone interact. energy: -0.002 local terms energy: -152.482635 where: bonds (distance) C4'-P energy: -23.164 bonds (distance) P-C4' energy: -26.377 flat angles C4'-P-C4' energy: -29.629 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -50.140 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -549.867577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.867577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.116590 (E_RNA) where: Base-Base interactions energy: -401.517 where: short stacking energy: -145.448 Base-Backbone interact. energy: -1.202 local terms energy: -147.397460 where: bonds (distance) C4'-P energy: -21.917 bonds (distance) P-C4' energy: -27.925 flat angles C4'-P-C4' energy: -31.473 flat angles P-C4'-P energy: -24.313 tors. eta vs tors. theta energy: -41.770 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -553.921298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.921298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.305282 (E_RNA) where: Base-Base interactions energy: -413.497 where: short stacking energy: -153.218 Base-Backbone interact. energy: -1.306 local terms energy: -141.013825 where: bonds (distance) C4'-P energy: -20.048 bonds (distance) P-C4' energy: -26.821 flat angles C4'-P-C4' energy: -27.262 flat angles P-C4'-P energy: -21.731 tors. eta vs tors. theta energy: -45.152 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.512 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -524.240901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.240901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.995809 (E_RNA) where: Base-Base interactions energy: -384.387 where: short stacking energy: -148.029 Base-Backbone interact. energy: 0.334 local terms energy: -144.943427 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -23.786 flat angles C4'-P-C4' energy: -25.703 flat angles P-C4'-P energy: -26.784 tors. eta vs tors. theta energy: -43.077 Dist. restrs. and SS energy: 4.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -541.553884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.553884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.699612 (E_RNA) where: Base-Base interactions energy: -407.575 where: short stacking energy: -150.599 Base-Backbone interact. energy: -0.266 local terms energy: -133.858209 where: bonds (distance) C4'-P energy: -18.711 bonds (distance) P-C4' energy: -22.883 flat angles C4'-P-C4' energy: -29.365 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -41.986 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -511.070699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.070699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.661003 (E_RNA) where: Base-Base interactions energy: -372.327 where: short stacking energy: -137.837 Base-Backbone interact. energy: 3.022 local terms energy: -143.356129 where: bonds (distance) C4'-P energy: -31.049 bonds (distance) P-C4' energy: -25.492 flat angles C4'-P-C4' energy: -28.312 flat angles P-C4'-P energy: -18.457 tors. eta vs tors. theta energy: -40.046 Dist. restrs. and SS energy: 1.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -502.707241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.707241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.088905 (E_RNA) where: Base-Base interactions energy: -374.533 where: short stacking energy: -138.102 Base-Backbone interact. energy: 0.454 local terms energy: -131.009657 where: bonds (distance) C4'-P energy: -19.447 bonds (distance) P-C4' energy: -25.575 flat angles C4'-P-C4' energy: -27.887 flat angles P-C4'-P energy: -20.538 tors. eta vs tors. theta energy: -37.563 Dist. restrs. and SS energy: 2.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -494.963212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.963212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.853669 (E_RNA) where: Base-Base interactions energy: -376.206 where: short stacking energy: -142.637 Base-Backbone interact. energy: -1.375 local terms energy: -118.415783 where: bonds (distance) C4'-P energy: -15.614 bonds (distance) P-C4' energy: -25.627 flat angles C4'-P-C4' energy: -20.114 flat angles P-C4'-P energy: -17.945 tors. eta vs tors. theta energy: -39.116 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -601.314232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.314232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.640485 (E_RNA) where: Base-Base interactions energy: -438.268 where: short stacking energy: -168.973 Base-Backbone interact. energy: -0.008 local terms energy: -163.364391 where: bonds (distance) C4'-P energy: -28.482 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -32.714 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -50.726 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -598.850553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.850553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.024659 (E_RNA) where: Base-Base interactions energy: -437.611 where: short stacking energy: -171.381 Base-Backbone interact. energy: -0.005 local terms energy: -161.409028 where: bonds (distance) C4'-P energy: -29.202 bonds (distance) P-C4' energy: -28.297 flat angles C4'-P-C4' energy: -31.634 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -50.295 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -602.595406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.595406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.618656 (E_RNA) where: Base-Base interactions energy: -447.021 where: short stacking energy: -169.228 Base-Backbone interact. energy: -0.041 local terms energy: -155.555939 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -30.439 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -22.720 tors. eta vs tors. theta energy: -49.243 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -562.812928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.812928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.368810 (E_RNA) where: Base-Base interactions energy: -417.691 where: short stacking energy: -159.773 Base-Backbone interact. energy: 0.372 local terms energy: -146.050367 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -29.083 flat angles C4'-P-C4' energy: -26.505 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -43.706 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -550.084095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.084095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.373769 (E_RNA) where: Base-Base interactions energy: -414.283 where: short stacking energy: -152.375 Base-Backbone interact. energy: -1.468 local terms energy: -134.622661 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -19.198 flat angles C4'-P-C4' energy: -31.008 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: -41.304 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -549.510056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.510056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.009483 (E_RNA) where: Base-Base interactions energy: -406.663 where: short stacking energy: -148.280 Base-Backbone interact. energy: -0.373 local terms energy: -142.972785 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -21.951 flat angles C4'-P-C4' energy: -30.021 flat angles P-C4'-P energy: -22.430 tors. eta vs tors. theta energy: -41.629 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -524.532396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.532396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.693667 (E_RNA) where: Base-Base interactions energy: -391.542 where: short stacking energy: -140.374 Base-Backbone interact. energy: -0.119 local terms energy: -133.033401 where: bonds (distance) C4'-P energy: -18.481 bonds (distance) P-C4' energy: -27.619 flat angles C4'-P-C4' energy: -27.353 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -40.424 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -515.358754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.358754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.696168 (E_RNA) where: Base-Base interactions energy: -387.408 where: short stacking energy: -152.031 Base-Backbone interact. energy: 4.103 local terms energy: -133.693477 where: bonds (distance) C4'-P energy: -29.496 bonds (distance) P-C4' energy: -19.414 flat angles C4'-P-C4' energy: -28.067 flat angles P-C4'-P energy: -16.884 tors. eta vs tors. theta energy: -39.832 Dist. restrs. and SS energy: 1.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -484.593588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.593588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.278753 (E_RNA) where: Base-Base interactions energy: -363.461 where: short stacking energy: -134.198 Base-Backbone interact. energy: 1.731 local terms energy: -123.548192 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -28.447 flat angles C4'-P-C4' energy: -21.487 flat angles P-C4'-P energy: -18.258 tors. eta vs tors. theta energy: -33.315 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -495.538557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.538557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.064652 (E_RNA) where: Base-Base interactions energy: -378.217 where: short stacking energy: -141.471 Base-Backbone interact. energy: 0.522 local terms energy: -119.272023 where: bonds (distance) C4'-P energy: -20.141 bonds (distance) P-C4' energy: -19.722 flat angles C4'-P-C4' energy: -30.102 flat angles P-C4'-P energy: -12.957 tors. eta vs tors. theta energy: -36.350 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.902 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -606.966649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.966649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.442620 (E_RNA) where: Base-Base interactions energy: -441.036 where: short stacking energy: -169.376 Base-Backbone interact. energy: -0.003 local terms energy: -166.404012 where: bonds (distance) C4'-P energy: -25.951 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -34.130 flat angles P-C4'-P energy: -25.389 tors. eta vs tors. theta energy: -52.331 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -597.781321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.781321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.105843 (E_RNA) where: Base-Base interactions energy: -427.787 where: short stacking energy: -166.547 Base-Backbone interact. energy: -0.001 local terms energy: -170.318357 where: bonds (distance) C4'-P energy: -31.924 bonds (distance) P-C4' energy: -30.714 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -27.757 tors. eta vs tors. theta energy: -48.539 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -575.555755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.555755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.862821 (E_RNA) where: Base-Base interactions energy: -415.222 where: short stacking energy: -161.011 Base-Backbone interact. energy: -1.501 local terms energy: -159.139844 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -29.213 flat angles C4'-P-C4' energy: -34.581 flat angles P-C4'-P energy: -23.897 tors. eta vs tors. theta energy: -43.936 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -594.385793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.385793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.496451 (E_RNA) where: Base-Base interactions energy: -436.888 where: short stacking energy: -171.402 Base-Backbone interact. energy: -0.007 local terms energy: -157.601506 where: bonds (distance) C4'-P energy: -29.506 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -33.245 flat angles P-C4'-P energy: -22.640 tors. eta vs tors. theta energy: -46.985 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -560.662901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.662901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.089366 (E_RNA) where: Base-Base interactions energy: -409.802 where: short stacking energy: -154.260 Base-Backbone interact. energy: 0.209 local terms energy: -151.496865 where: bonds (distance) C4'-P energy: -21.202 bonds (distance) P-C4' energy: -31.526 flat angles C4'-P-C4' energy: -33.390 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -41.763 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -550.486099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.486099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.570371 (E_RNA) where: Base-Base interactions energy: -413.480 where: short stacking energy: -155.317 Base-Backbone interact. energy: 0.497 local terms energy: -137.586898 where: bonds (distance) C4'-P energy: -22.240 bonds (distance) P-C4' energy: -23.620 flat angles C4'-P-C4' energy: -28.868 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -40.479 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -515.338435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.338435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.785916 (E_RNA) where: Base-Base interactions energy: -385.797 where: short stacking energy: -145.536 Base-Backbone interact. energy: 1.071 local terms energy: -131.059994 where: bonds (distance) C4'-P energy: -18.825 bonds (distance) P-C4' energy: -27.668 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -15.021 tors. eta vs tors. theta energy: -40.332 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -503.700720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.700720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.786561 (E_RNA) where: Base-Base interactions energy: -379.775 where: short stacking energy: -140.573 Base-Backbone interact. energy: -0.212 local terms energy: -124.799996 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -18.143 flat angles C4'-P-C4' energy: -23.891 flat angles P-C4'-P energy: -19.779 tors. eta vs tors. theta energy: -37.108 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -494.812938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.812938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.816150 (E_RNA) where: Base-Base interactions energy: -390.601 where: short stacking energy: -141.018 Base-Backbone interact. energy: 0.123 local terms energy: -108.147581 where: bonds (distance) C4'-P energy: -17.811 bonds (distance) P-C4' energy: -15.550 flat angles C4'-P-C4' energy: -23.622 flat angles P-C4'-P energy: -15.821 tors. eta vs tors. theta energy: -35.343 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.809 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -459.528301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.528301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.145663 (E_RNA) where: Base-Base interactions energy: -343.434 where: short stacking energy: -123.367 Base-Backbone interact. energy: 1.131 local terms energy: -119.843137 where: bonds (distance) C4'-P energy: -18.427 bonds (distance) P-C4' energy: -10.803 flat angles C4'-P-C4' energy: -29.093 flat angles P-C4'-P energy: -22.577 tors. eta vs tors. theta energy: -38.943 Dist. restrs. and SS energy: 2.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -607.369778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.369778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.411746 (E_RNA) where: Base-Base interactions energy: -448.836 where: short stacking energy: -167.861 Base-Backbone interact. energy: -0.042 local terms energy: -158.534432 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -23.610 flat angles C4'-P-C4' energy: -34.681 flat angles P-C4'-P energy: -26.566 tors. eta vs tors. theta energy: -51.533 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -596.092921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.092921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.257998 (E_RNA) where: Base-Base interactions energy: -437.725 where: short stacking energy: -167.845 Base-Backbone interact. energy: -0.004 local terms energy: -158.528940 where: bonds (distance) C4'-P energy: -27.461 bonds (distance) P-C4' energy: -31.229 flat angles C4'-P-C4' energy: -30.302 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -48.070 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -568.638194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.638194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.361876 (E_RNA) where: Base-Base interactions energy: -411.741 where: short stacking energy: -154.370 Base-Backbone interact. energy: -1.106 local terms energy: -156.514141 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -31.363 flat angles C4'-P-C4' energy: -32.221 flat angles P-C4'-P energy: -23.695 tors. eta vs tors. theta energy: -44.897 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -556.857855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.857855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.315282 (E_RNA) where: Base-Base interactions energy: -413.805 where: short stacking energy: -154.311 Base-Backbone interact. energy: 2.697 local terms energy: -146.207442 where: bonds (distance) C4'-P energy: -26.977 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -27.057 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -42.191 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -576.000115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.000115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.430123 (E_RNA) where: Base-Base interactions energy: -414.059 where: short stacking energy: -162.133 Base-Backbone interact. energy: -0.004 local terms energy: -162.366973 where: bonds (distance) C4'-P energy: -24.705 bonds (distance) P-C4' energy: -29.202 flat angles C4'-P-C4' energy: -32.584 flat angles P-C4'-P energy: -26.245 tors. eta vs tors. theta energy: -49.631 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -535.251566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.251566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.884169 (E_RNA) where: Base-Base interactions energy: -402.719 where: short stacking energy: -150.977 Base-Backbone interact. energy: 0.345 local terms energy: -134.509947 where: bonds (distance) C4'-P energy: -18.154 bonds (distance) P-C4' energy: -26.896 flat angles C4'-P-C4' energy: -27.695 flat angles P-C4'-P energy: -18.665 tors. eta vs tors. theta energy: -43.101 Dist. restrs. and SS energy: 1.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -520.943765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.943765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.500809 (E_RNA) where: Base-Base interactions energy: -372.951 where: short stacking energy: -139.452 Base-Backbone interact. energy: 1.823 local terms energy: -151.372296 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -27.480 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -25.747 tors. eta vs tors. theta energy: -41.976 Dist. restrs. and SS energy: 1.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -496.844176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.844176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.234586 (E_RNA) where: Base-Base interactions energy: -376.448 where: short stacking energy: -131.297 Base-Backbone interact. energy: 0.014 local terms energy: -120.800943 where: bonds (distance) C4'-P energy: -16.698 bonds (distance) P-C4' energy: -27.667 flat angles C4'-P-C4' energy: -27.329 flat angles P-C4'-P energy: -11.978 tors. eta vs tors. theta energy: -37.129 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -496.654962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.654962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.274356 (E_RNA) where: Base-Base interactions energy: -384.785 where: short stacking energy: -135.610 Base-Backbone interact. energy: -0.472 local terms energy: -112.017616 where: bonds (distance) C4'-P energy: -17.506 bonds (distance) P-C4' energy: -17.011 flat angles C4'-P-C4' energy: -27.317 flat angles P-C4'-P energy: -14.491 tors. eta vs tors. theta energy: -35.692 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -477.068080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.068080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.912579 (E_RNA) where: Base-Base interactions energy: -353.752 where: short stacking energy: -135.764 Base-Backbone interact. energy: -0.568 local terms energy: -126.592605 where: bonds (distance) C4'-P energy: -17.194 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -32.383 flat angles P-C4'-P energy: -16.552 tors. eta vs tors. theta energy: -35.176 Dist. restrs. and SS energy: 3.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -599.825362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.825362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.948747 (E_RNA) where: Base-Base interactions energy: -439.894 where: short stacking energy: -172.798 Base-Backbone interact. energy: -0.000 local terms energy: -160.054006 where: bonds (distance) C4'-P energy: -24.789 bonds (distance) P-C4' energy: -27.417 flat angles C4'-P-C4' energy: -33.029 flat angles P-C4'-P energy: -25.758 tors. eta vs tors. theta energy: -49.061 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -604.345654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.345654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.458892 (E_RNA) where: Base-Base interactions energy: -441.763 where: short stacking energy: -174.691 Base-Backbone interact. energy: -0.006 local terms energy: -162.689151 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -28.635 flat angles C4'-P-C4' energy: -34.024 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: -51.328 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -578.461941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.461941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.618887 (E_RNA) where: Base-Base interactions energy: -426.400 where: short stacking energy: -159.651 Base-Backbone interact. energy: -0.184 local terms energy: -152.035083 where: bonds (distance) C4'-P energy: -29.960 bonds (distance) P-C4' energy: -22.372 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -45.718 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -551.709385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.709385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.956896 (E_RNA) where: Base-Base interactions energy: -414.261 where: short stacking energy: -153.214 Base-Backbone interact. energy: -0.015 local terms energy: -138.692280 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -25.919 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -14.587 tors. eta vs tors. theta energy: -43.252 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.012 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -590.073122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.073122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.214625 (E_RNA) where: Base-Base interactions energy: -435.485 where: short stacking energy: -167.303 Base-Backbone interact. energy: -0.122 local terms energy: -154.607069 where: bonds (distance) C4'-P energy: -23.558 bonds (distance) P-C4' energy: -30.683 flat angles C4'-P-C4' energy: -28.820 flat angles P-C4'-P energy: -23.394 tors. eta vs tors. theta energy: -48.152 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -542.799246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.799246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.094590 (E_RNA) where: Base-Base interactions energy: -409.427 where: short stacking energy: -155.443 Base-Backbone interact. energy: 2.656 local terms energy: -136.323796 where: bonds (distance) C4'-P energy: -15.577 bonds (distance) P-C4' energy: -26.634 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -19.659 tors. eta vs tors. theta energy: -42.240 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -514.579592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.579592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.135219 (E_RNA) where: Base-Base interactions energy: -385.426 where: short stacking energy: -139.584 Base-Backbone interact. energy: -1.273 local terms energy: -128.436780 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -22.443 flat angles C4'-P-C4' energy: -26.668 flat angles P-C4'-P energy: -19.103 tors. eta vs tors. theta energy: -38.550 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -516.049042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.049042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.717850 (E_RNA) where: Base-Base interactions energy: -370.883 where: short stacking energy: -139.547 Base-Backbone interact. energy: -0.736 local terms energy: -145.098948 where: bonds (distance) C4'-P energy: -28.498 bonds (distance) P-C4' energy: -30.620 flat angles C4'-P-C4' energy: -27.535 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: -39.032 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -488.956719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.956719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.637382 (E_RNA) where: Base-Base interactions energy: -359.557 where: short stacking energy: -131.302 Base-Backbone interact. energy: -0.507 local terms energy: -129.573220 where: bonds (distance) C4'-P energy: -18.689 bonds (distance) P-C4' energy: -22.158 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -19.097 tors. eta vs tors. theta energy: -38.902 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -491.283301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.283301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.851199 (E_RNA) where: Base-Base interactions energy: -365.283 where: short stacking energy: -136.568 Base-Backbone interact. energy: -0.205 local terms energy: -126.362827 where: bonds (distance) C4'-P energy: -22.658 bonds (distance) P-C4' energy: -28.582 flat angles C4'-P-C4' energy: -27.402 flat angles P-C4'-P energy: -14.401 tors. eta vs tors. theta energy: -33.320 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -607.483468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.483468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.556149 (E_RNA) where: Base-Base interactions energy: -447.833 where: short stacking energy: -175.569 Base-Backbone interact. energy: -0.001 local terms energy: -159.722776 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -23.798 flat angles C4'-P-C4' energy: -33.211 flat angles P-C4'-P energy: -26.628 tors. eta vs tors. theta energy: -51.373 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -587.363872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.363872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.530428 (E_RNA) where: Base-Base interactions energy: -432.170 where: short stacking energy: -161.804 Base-Backbone interact. energy: -0.781 local terms energy: -154.579567 where: bonds (distance) C4'-P energy: -24.555 bonds (distance) P-C4' energy: -26.170 flat angles C4'-P-C4' energy: -32.941 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -46.825 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -595.626324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.626324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.063471 (E_RNA) where: Base-Base interactions energy: -433.987 where: short stacking energy: -168.597 Base-Backbone interact. energy: -0.007 local terms energy: -162.069259 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -28.231 flat angles C4'-P-C4' energy: -33.908 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -49.679 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -593.858876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.858876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.994660 (E_RNA) where: Base-Base interactions energy: -430.972 where: short stacking energy: -164.635 Base-Backbone interact. energy: -0.041 local terms energy: -162.981752 where: bonds (distance) C4'-P energy: -28.405 bonds (distance) P-C4' energy: -26.493 flat angles C4'-P-C4' energy: -32.761 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -50.950 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -548.341105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.341105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.577075 (E_RNA) where: Base-Base interactions energy: -409.979 where: short stacking energy: -149.975 Base-Backbone interact. energy: -0.008 local terms energy: -138.589657 where: bonds (distance) C4'-P energy: -26.499 bonds (distance) P-C4' energy: -24.403 flat angles C4'-P-C4' energy: -24.639 flat angles P-C4'-P energy: -21.330 tors. eta vs tors. theta energy: -41.719 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -556.775743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.775743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.996601 (E_RNA) where: Base-Base interactions energy: -406.306 where: short stacking energy: -155.347 Base-Backbone interact. energy: 1.256 local terms energy: -151.946412 where: bonds (distance) C4'-P energy: -25.715 bonds (distance) P-C4' energy: -30.834 flat angles C4'-P-C4' energy: -27.057 flat angles P-C4'-P energy: -24.465 tors. eta vs tors. theta energy: -43.875 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -507.283149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.283149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.133428 (E_RNA) where: Base-Base interactions energy: -378.282 where: short stacking energy: -135.562 Base-Backbone interact. energy: -0.340 local terms energy: -129.947755 where: bonds (distance) C4'-P energy: -23.922 bonds (distance) P-C4' energy: -22.234 flat angles C4'-P-C4' energy: -28.739 flat angles P-C4'-P energy: -15.230 tors. eta vs tors. theta energy: -39.823 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -509.024529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.024529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.130225 (E_RNA) where: Base-Base interactions energy: -384.706 where: short stacking energy: -135.546 Base-Backbone interact. energy: -1.387 local terms energy: -128.036522 where: bonds (distance) C4'-P energy: -27.143 bonds (distance) P-C4' energy: -19.590 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -12.928 tors. eta vs tors. theta energy: -39.230 Dist. restrs. and SS energy: 5.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -469.885736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.885736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.897687 (E_RNA) where: Base-Base interactions energy: -344.758 where: short stacking energy: -126.636 Base-Backbone interact. energy: 0.006 local terms energy: -133.145743 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -28.464 flat angles P-C4'-P energy: -17.225 tors. eta vs tors. theta energy: -38.390 Dist. restrs. and SS energy: 8.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -485.902065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.902065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.592337 (E_RNA) where: Base-Base interactions energy: -362.008 where: short stacking energy: -138.754 Base-Backbone interact. energy: -0.705 local terms energy: -126.879117 where: bonds (distance) C4'-P energy: -18.605 bonds (distance) P-C4' energy: -23.950 flat angles C4'-P-C4' energy: -24.892 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -36.223 Dist. restrs. and SS energy: 3.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -595.501890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.501890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.604308 (E_RNA) where: Base-Base interactions energy: -432.007 where: short stacking energy: -164.194 Base-Backbone interact. energy: -1.330 local terms energy: -162.267187 where: bonds (distance) C4'-P energy: -25.356 bonds (distance) P-C4' energy: -33.130 flat angles C4'-P-C4' energy: -31.866 flat angles P-C4'-P energy: -26.263 tors. eta vs tors. theta energy: -45.652 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -606.728806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.728806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.885403 (E_RNA) where: Base-Base interactions energy: -443.667 where: short stacking energy: -169.753 Base-Backbone interact. energy: -0.001 local terms energy: -163.217674 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -31.403 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -24.676 tors. eta vs tors. theta energy: -49.780 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -590.671362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.671362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.778384 (E_RNA) where: Base-Base interactions energy: -442.085 where: short stacking energy: -170.847 Base-Backbone interact. energy: -0.616 local terms energy: -148.077484 where: bonds (distance) C4'-P energy: -27.983 bonds (distance) P-C4' energy: -21.591 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -48.718 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -587.381013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.381013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.618123 (E_RNA) where: Base-Base interactions energy: -437.692 where: short stacking energy: -169.393 Base-Backbone interact. energy: -0.019 local terms energy: -149.906638 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -19.445 flat angles C4'-P-C4' energy: -31.286 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -51.278 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -553.895589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.895589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.266903 (E_RNA) where: Base-Base interactions energy: -399.083 where: short stacking energy: -145.940 Base-Backbone interact. energy: -0.085 local terms energy: -155.099030 where: bonds (distance) C4'-P energy: -31.118 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -32.963 flat angles P-C4'-P energy: -24.759 tors. eta vs tors. theta energy: -40.396 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -547.052106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.052106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.232836 (E_RNA) where: Base-Base interactions energy: -399.102 where: short stacking energy: -147.574 Base-Backbone interact. energy: -0.074 local terms energy: -149.056522 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -31.031 flat angles C4'-P-C4' energy: -27.574 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -43.787 Dist. restrs. and SS energy: 1.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -520.165999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.165999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.370839 (E_RNA) where: Base-Base interactions energy: -387.649 where: short stacking energy: -141.927 Base-Backbone interact. energy: -0.128 local terms energy: -132.594334 where: bonds (distance) C4'-P energy: -19.682 bonds (distance) P-C4' energy: -29.934 flat angles C4'-P-C4' energy: -26.805 flat angles P-C4'-P energy: -16.238 tors. eta vs tors. theta energy: -39.935 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -503.721476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.721476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.972662 (E_RNA) where: Base-Base interactions energy: -374.167 where: short stacking energy: -132.369 Base-Backbone interact. energy: 7.372 local terms energy: -141.177542 where: bonds (distance) C4'-P energy: -22.159 bonds (distance) P-C4' energy: -24.369 flat angles C4'-P-C4' energy: -29.692 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -42.202 Dist. restrs. and SS energy: 4.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -476.927427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.927427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.162106 (E_RNA) where: Base-Base interactions energy: -348.724 where: short stacking energy: -122.269 Base-Backbone interact. energy: 2.011 local terms energy: -134.449625 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -23.223 flat angles C4'-P-C4' energy: -26.748 flat angles P-C4'-P energy: -18.890 tors. eta vs tors. theta energy: -39.408 Dist. restrs. and SS energy: 4.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -472.190360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.190360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.145847 (E_RNA) where: Base-Base interactions energy: -360.017 where: short stacking energy: -136.671 Base-Backbone interact. energy: -0.415 local terms energy: -113.713364 where: bonds (distance) C4'-P energy: -22.909 bonds (distance) P-C4' energy: -20.655 flat angles C4'-P-C4' energy: -19.344 flat angles P-C4'-P energy: -13.823 tors. eta vs tors. theta energy: -36.982 Dist. restrs. and SS energy: 1.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -587.280182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.280182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.485719 (E_RNA) where: Base-Base interactions energy: -428.984 where: short stacking energy: -160.205 Base-Backbone interact. energy: -0.751 local terms energy: -157.751115 where: bonds (distance) C4'-P energy: -30.312 bonds (distance) P-C4' energy: -28.249 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -21.137 tors. eta vs tors. theta energy: -47.638 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -608.208972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.208972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.384985 (E_RNA) where: Base-Base interactions energy: -441.807 where: short stacking energy: -170.426 Base-Backbone interact. energy: -0.000 local terms energy: -166.577719 where: bonds (distance) C4'-P energy: -25.980 bonds (distance) P-C4' energy: -30.844 flat angles C4'-P-C4' energy: -32.818 flat angles P-C4'-P energy: -26.738 tors. eta vs tors. theta energy: -50.199 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -599.851010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.851010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.014066 (E_RNA) where: Base-Base interactions energy: -439.626 where: short stacking energy: -170.803 Base-Backbone interact. energy: -0.003 local terms energy: -160.385009 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -30.433 flat angles C4'-P-C4' energy: -30.276 flat angles P-C4'-P energy: -25.528 tors. eta vs tors. theta energy: -51.014 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -584.890271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.890271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.260449 (E_RNA) where: Base-Base interactions energy: -431.641 where: short stacking energy: -171.088 Base-Backbone interact. energy: -0.004 local terms energy: -153.615707 where: bonds (distance) C4'-P energy: -30.470 bonds (distance) P-C4' energy: -24.866 flat angles C4'-P-C4' energy: -27.407 flat angles P-C4'-P energy: -20.606 tors. eta vs tors. theta energy: -50.267 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -550.952808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.952808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.160926 (E_RNA) where: Base-Base interactions energy: -404.970 where: short stacking energy: -151.311 Base-Backbone interact. energy: 0.165 local terms energy: -146.355669 where: bonds (distance) C4'-P energy: -25.803 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -41.254 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -521.369400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.369400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.741039 (E_RNA) where: Base-Base interactions energy: -384.574 where: short stacking energy: -146.203 Base-Backbone interact. energy: -1.289 local terms energy: -136.877892 where: bonds (distance) C4'-P energy: -27.188 bonds (distance) P-C4' energy: -25.376 flat angles C4'-P-C4' energy: -26.402 flat angles P-C4'-P energy: -20.607 tors. eta vs tors. theta energy: -37.305 Dist. restrs. and SS energy: 1.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -531.977533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.977533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.354435 (E_RNA) where: Base-Base interactions energy: -392.900 where: short stacking energy: -146.813 Base-Backbone interact. energy: -0.102 local terms energy: -139.352413 where: bonds (distance) C4'-P energy: -19.748 bonds (distance) P-C4' energy: -27.380 flat angles C4'-P-C4' energy: -31.638 flat angles P-C4'-P energy: -17.161 tors. eta vs tors. theta energy: -43.426 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -502.882249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.882249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.689279 (E_RNA) where: Base-Base interactions energy: -370.921 where: short stacking energy: -142.496 Base-Backbone interact. energy: -1.119 local terms energy: -132.649771 where: bonds (distance) C4'-P energy: -23.559 bonds (distance) P-C4' energy: -23.523 flat angles C4'-P-C4' energy: -27.867 flat angles P-C4'-P energy: -20.284 tors. eta vs tors. theta energy: -37.416 Dist. restrs. and SS energy: 1.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -498.713085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.713085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.438488 (E_RNA) where: Base-Base interactions energy: -368.531 where: short stacking energy: -138.899 Base-Backbone interact. energy: -0.168 local terms energy: -131.739141 where: bonds (distance) C4'-P energy: -20.343 bonds (distance) P-C4' energy: -25.147 flat angles C4'-P-C4' energy: -28.606 flat angles P-C4'-P energy: -19.639 tors. eta vs tors. theta energy: -38.003 Dist. restrs. and SS energy: 1.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -478.686305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.686305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.566167 (E_RNA) where: Base-Base interactions energy: -358.270 where: short stacking energy: -137.005 Base-Backbone interact. energy: 4.949 local terms energy: -131.245285 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -23.146 flat angles C4'-P-C4' energy: -30.091 flat angles P-C4'-P energy: -16.411 tors. eta vs tors. theta energy: -35.243 Dist. restrs. and SS energy: 5.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -617.860142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.860142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.998924 (E_RNA) where: Base-Base interactions energy: -446.838 where: short stacking energy: -171.464 Base-Backbone interact. energy: -0.042 local terms energy: -171.119487 where: bonds (distance) C4'-P energy: -31.713 bonds (distance) P-C4' energy: -30.400 flat angles C4'-P-C4' energy: -31.682 flat angles P-C4'-P energy: -25.922 tors. eta vs tors. theta energy: -51.403 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -581.217961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.217961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.508493 (E_RNA) where: Base-Base interactions energy: -429.173 where: short stacking energy: -162.363 Base-Backbone interact. energy: -0.576 local terms energy: -151.759525 where: bonds (distance) C4'-P energy: -21.879 bonds (distance) P-C4' energy: -25.797 flat angles C4'-P-C4' energy: -33.346 flat angles P-C4'-P energy: -25.739 tors. eta vs tors. theta energy: -44.998 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -595.676232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.676232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.806269 (E_RNA) where: Base-Base interactions energy: -439.203 where: short stacking energy: -170.548 Base-Backbone interact. energy: -0.001 local terms energy: -156.602594 where: bonds (distance) C4'-P energy: -23.975 bonds (distance) P-C4' energy: -28.546 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -49.763 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -587.290379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.290379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.572516 (E_RNA) where: Base-Base interactions energy: -433.827 where: short stacking energy: -166.290 Base-Backbone interact. energy: -0.004 local terms energy: -153.741903 where: bonds (distance) C4'-P energy: -26.255 bonds (distance) P-C4' energy: -24.609 flat angles C4'-P-C4' energy: -30.860 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -50.554 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -545.514337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.514337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.081296 (E_RNA) where: Base-Base interactions energy: -411.222 where: short stacking energy: -153.407 Base-Backbone interact. energy: -0.080 local terms energy: -137.827380 where: bonds (distance) C4'-P energy: -27.378 bonds (distance) P-C4' energy: -22.522 flat angles C4'-P-C4' energy: -29.042 flat angles P-C4'-P energy: -15.856 tors. eta vs tors. theta energy: -43.029 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.048 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -534.471104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.471104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.058132 (E_RNA) where: Base-Base interactions energy: -408.492 where: short stacking energy: -148.979 Base-Backbone interact. energy: 0.189 local terms energy: -126.755122 where: bonds (distance) C4'-P energy: -17.327 bonds (distance) P-C4' energy: -26.167 flat angles C4'-P-C4' energy: -23.099 flat angles P-C4'-P energy: -22.261 tors. eta vs tors. theta energy: -37.901 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -552.255373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.255373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.594344 (E_RNA) where: Base-Base interactions energy: -409.023 where: short stacking energy: -152.634 Base-Backbone interact. energy: -0.238 local terms energy: -143.332951 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -26.422 flat angles C4'-P-C4' energy: -25.011 flat angles P-C4'-P energy: -20.878 tors. eta vs tors. theta energy: -48.145 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -501.911005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.911005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.373027 (E_RNA) where: Base-Base interactions energy: -384.645 where: short stacking energy: -144.348 Base-Backbone interact. energy: 0.906 local terms energy: -118.633511 where: bonds (distance) C4'-P energy: -15.206 bonds (distance) P-C4' energy: -25.474 flat angles C4'-P-C4' energy: -23.858 flat angles P-C4'-P energy: -13.840 tors. eta vs tors. theta energy: -40.256 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -492.250722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.250722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.834741 (E_RNA) where: Base-Base interactions energy: -373.898 where: short stacking energy: -142.806 Base-Backbone interact. energy: 0.061 local terms energy: -121.998390 where: bonds (distance) C4'-P energy: -18.858 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -25.263 flat angles P-C4'-P energy: -16.864 tors. eta vs tors. theta energy: -36.500 Dist. restrs. and SS energy: 3.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -491.622728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.622728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.161613 (E_RNA) where: Base-Base interactions energy: -369.490 where: short stacking energy: -131.602 Base-Backbone interact. energy: -0.434 local terms energy: -122.236933 where: bonds (distance) C4'-P energy: -16.531 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -26.749 flat angles P-C4'-P energy: -13.138 tors. eta vs tors. theta energy: -40.343 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -614.298477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.298477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.506359 (E_RNA) where: Base-Base interactions energy: -446.479 where: short stacking energy: -177.470 Base-Backbone interact. energy: -0.002 local terms energy: -168.026115 where: bonds (distance) C4'-P energy: -24.837 bonds (distance) P-C4' energy: -34.710 flat angles C4'-P-C4' energy: -33.077 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -51.542 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -602.150170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.150170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.325293 (E_RNA) where: Base-Base interactions energy: -447.921 where: short stacking energy: -171.970 Base-Backbone interact. energy: -0.001 local terms energy: -154.403671 where: bonds (distance) C4'-P energy: -23.814 bonds (distance) P-C4' energy: -28.105 flat angles C4'-P-C4' energy: -29.212 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -51.816 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -569.918842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.918842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.426140 (E_RNA) where: Base-Base interactions energy: -415.568 where: short stacking energy: -156.015 Base-Backbone interact. energy: -0.822 local terms energy: -154.035488 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -25.400 flat angles C4'-P-C4' energy: -32.540 flat angles P-C4'-P energy: -24.958 tors. eta vs tors. theta energy: -45.371 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -549.759844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.759844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.282576 (E_RNA) where: Base-Base interactions energy: -393.961 where: short stacking energy: -146.090 Base-Backbone interact. energy: 2.047 local terms energy: -159.231089 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -33.890 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -44.641 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.862 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -585.164118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.164118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.511429 (E_RNA) where: Base-Base interactions energy: -434.074 where: short stacking energy: -168.141 Base-Backbone interact. energy: -0.000 local terms energy: -151.437283 where: bonds (distance) C4'-P energy: -26.978 bonds (distance) P-C4' energy: -18.340 flat angles C4'-P-C4' energy: -31.599 flat angles P-C4'-P energy: -26.620 tors. eta vs tors. theta energy: -47.901 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -564.205101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.205101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.794068 (E_RNA) where: Base-Base interactions energy: -418.856 where: short stacking energy: -159.285 Base-Backbone interact. energy: -0.032 local terms energy: -145.906035 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -25.635 flat angles C4'-P-C4' energy: -27.361 flat angles P-C4'-P energy: -17.944 tors. eta vs tors. theta energy: -48.935 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -530.522674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.522674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.289995 (E_RNA) where: Base-Base interactions energy: -392.478 where: short stacking energy: -147.778 Base-Backbone interact. energy: 1.001 local terms energy: -139.812854 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -25.477 flat angles C4'-P-C4' energy: -32.981 flat angles P-C4'-P energy: -15.841 tors. eta vs tors. theta energy: -40.112 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -497.320027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.320027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.839926 (E_RNA) where: Base-Base interactions energy: -366.556 where: short stacking energy: -134.842 Base-Backbone interact. energy: -1.249 local terms energy: -130.034391 where: bonds (distance) C4'-P energy: -27.022 bonds (distance) P-C4' energy: -24.676 flat angles C4'-P-C4' energy: -22.617 flat angles P-C4'-P energy: -17.226 tors. eta vs tors. theta energy: -38.493 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -491.430784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.430784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.832512 (E_RNA) where: Base-Base interactions energy: -366.279 where: short stacking energy: -133.877 Base-Backbone interact. energy: -0.218 local terms energy: -128.335477 where: bonds (distance) C4'-P energy: -17.694 bonds (distance) P-C4' energy: -20.680 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -19.410 tors. eta vs tors. theta energy: -40.340 Dist. restrs. and SS energy: 3.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -504.172383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.172383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.531388 (E_RNA) where: Base-Base interactions energy: -376.901 where: short stacking energy: -136.247 Base-Backbone interact. energy: 4.272 local terms energy: -131.901676 where: bonds (distance) C4'-P energy: -14.975 bonds (distance) P-C4' energy: -22.928 flat angles C4'-P-C4' energy: -33.464 flat angles P-C4'-P energy: -20.335 tors. eta vs tors. theta energy: -40.199 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -601.888412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.888412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.154733 (E_RNA) where: Base-Base interactions energy: -432.121 where: short stacking energy: -168.787 Base-Backbone interact. energy: -0.004 local terms energy: -170.029709 where: bonds (distance) C4'-P energy: -28.144 bonds (distance) P-C4' energy: -29.866 flat angles C4'-P-C4' energy: -34.193 flat angles P-C4'-P energy: -26.349 tors. eta vs tors. theta energy: -51.477 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -609.099052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.099052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.329133 (E_RNA) where: Base-Base interactions energy: -439.264 where: short stacking energy: -173.481 Base-Backbone interact. energy: -0.006 local terms energy: -170.058932 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -28.089 flat angles C4'-P-C4' energy: -36.929 flat angles P-C4'-P energy: -26.924 tors. eta vs tors. theta energy: -52.003 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -582.581480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.581480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.867967 (E_RNA) where: Base-Base interactions energy: -427.255 where: short stacking energy: -157.132 Base-Backbone interact. energy: -0.403 local terms energy: -155.210538 where: bonds (distance) C4'-P energy: -24.803 bonds (distance) P-C4' energy: -30.565 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -47.566 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -557.452807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.452807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.161837 (E_RNA) where: Base-Base interactions energy: -415.824 where: short stacking energy: -160.771 Base-Backbone interact. energy: -0.015 local terms energy: -142.935400 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -21.771 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: -43.929 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.612 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -579.726847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.726847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.778601 (E_RNA) where: Base-Base interactions energy: -428.782 where: short stacking energy: -164.307 Base-Backbone interact. energy: -0.032 local terms energy: -150.964991 where: bonds (distance) C4'-P energy: -31.513 bonds (distance) P-C4' energy: -21.791 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -20.076 tors. eta vs tors. theta energy: -46.819 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -569.575824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.575824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.797598 (E_RNA) where: Base-Base interactions energy: -420.685 where: short stacking energy: -159.338 Base-Backbone interact. energy: -0.158 local terms energy: -148.954399 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -25.803 flat angles C4'-P-C4' energy: -26.009 flat angles P-C4'-P energy: -23.376 tors. eta vs tors. theta energy: -51.208 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -518.708737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.708737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.228468 (E_RNA) where: Base-Base interactions energy: -392.338 where: short stacking energy: -145.628 Base-Backbone interact. energy: 0.549 local terms energy: -127.439881 where: bonds (distance) C4'-P energy: -22.804 bonds (distance) P-C4' energy: -23.840 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -13.644 tors. eta vs tors. theta energy: -37.547 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -511.906726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.906726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.146120 (E_RNA) where: Base-Base interactions energy: -378.936 where: short stacking energy: -138.902 Base-Backbone interact. energy: 2.455 local terms energy: -136.664823 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -23.671 flat angles C4'-P-C4' energy: -21.586 flat angles P-C4'-P energy: -25.176 tors. eta vs tors. theta energy: -39.765 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -501.504540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.504540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.396677 (E_RNA) where: Base-Base interactions energy: -370.537 where: short stacking energy: -131.366 Base-Backbone interact. energy: -0.321 local terms energy: -131.538988 where: bonds (distance) C4'-P energy: -26.232 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -27.132 flat angles P-C4'-P energy: -15.827 tors. eta vs tors. theta energy: -38.380 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -484.877868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.877868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.781473 (E_RNA) where: Base-Base interactions energy: -357.314 where: short stacking energy: -131.857 Base-Backbone interact. energy: -0.021 local terms energy: -129.445933 where: bonds (distance) C4'-P energy: -15.171 bonds (distance) P-C4' energy: -29.223 flat angles C4'-P-C4' energy: -28.959 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -35.998 Dist. restrs. and SS energy: 1.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -605.217408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.217408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.423317 (E_RNA) where: Base-Base interactions energy: -444.828 where: short stacking energy: -176.609 Base-Backbone interact. energy: -0.006 local terms energy: -160.590163 where: bonds (distance) C4'-P energy: -23.913 bonds (distance) P-C4' energy: -28.918 flat angles C4'-P-C4' energy: -32.083 flat angles P-C4'-P energy: -24.805 tors. eta vs tors. theta energy: -50.871 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -584.025972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.025972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.393807 (E_RNA) where: Base-Base interactions energy: -435.636 where: short stacking energy: -167.320 Base-Backbone interact. energy: 1.226 local terms energy: -150.004715 where: bonds (distance) C4'-P energy: -24.784 bonds (distance) P-C4' energy: -20.298 flat angles C4'-P-C4' energy: -33.719 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -47.601 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -595.763057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.763057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.954058 (E_RNA) where: Base-Base interactions energy: -433.357 where: short stacking energy: -166.675 Base-Backbone interact. energy: -0.000 local terms energy: -162.596633 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -26.392 flat angles C4'-P-C4' energy: -34.281 flat angles P-C4'-P energy: -26.447 tors. eta vs tors. theta energy: -51.356 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -584.478051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.478051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.675946 (E_RNA) where: Base-Base interactions energy: -435.625 where: short stacking energy: -168.390 Base-Backbone interact. energy: -0.253 local terms energy: -148.797895 where: bonds (distance) C4'-P energy: -24.248 bonds (distance) P-C4' energy: -25.723 flat angles C4'-P-C4' energy: -27.168 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -48.057 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -541.928951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.928951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.579216 (E_RNA) where: Base-Base interactions energy: -401.244 where: short stacking energy: -151.849 Base-Backbone interact. energy: 0.774 local terms energy: -142.109863 where: bonds (distance) C4'-P energy: -22.833 bonds (distance) P-C4' energy: -23.355 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -21.740 tors. eta vs tors. theta energy: -40.863 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -536.159547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.159547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.842708 (E_RNA) where: Base-Base interactions energy: -399.063 where: short stacking energy: -151.554 Base-Backbone interact. energy: 1.150 local terms energy: -138.929194 where: bonds (distance) C4'-P energy: -26.779 bonds (distance) P-C4' energy: -27.662 flat angles C4'-P-C4' energy: -25.542 flat angles P-C4'-P energy: -16.994 tors. eta vs tors. theta energy: -41.953 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -568.223042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.223042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.352161 (E_RNA) where: Base-Base interactions energy: -420.350 where: short stacking energy: -162.204 Base-Backbone interact. energy: -0.002 local terms energy: -147.999332 where: bonds (distance) C4'-P energy: -24.050 bonds (distance) P-C4' energy: -21.237 flat angles C4'-P-C4' energy: -29.692 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -50.844 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -507.120675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.120675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.373897 (E_RNA) where: Base-Base interactions energy: -379.310 where: short stacking energy: -135.183 Base-Backbone interact. energy: 2.433 local terms energy: -130.496818 where: bonds (distance) C4'-P energy: -19.434 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -29.684 flat angles P-C4'-P energy: -19.621 tors. eta vs tors. theta energy: -37.919 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -502.196748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.196748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.221986 (E_RNA) where: Base-Base interactions energy: -365.135 where: short stacking energy: -136.656 Base-Backbone interact. energy: 0.305 local terms energy: -139.391972 where: bonds (distance) C4'-P energy: -23.409 bonds (distance) P-C4' energy: -19.615 flat angles C4'-P-C4' energy: -29.837 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -43.202 Dist. restrs. and SS energy: 2.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -506.857931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.857931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.764362 (E_RNA) where: Base-Base interactions energy: -374.949 where: short stacking energy: -136.653 Base-Backbone interact. energy: 0.625 local terms energy: -133.439635 where: bonds (distance) C4'-P energy: -26.579 bonds (distance) P-C4' energy: -21.350 flat angles C4'-P-C4' energy: -22.684 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -40.000 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -586.929562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.929562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.245636 (E_RNA) where: Base-Base interactions energy: -427.872 where: short stacking energy: -166.733 Base-Backbone interact. energy: -0.574 local terms energy: -159.100561 where: bonds (distance) C4'-P energy: -26.891 bonds (distance) P-C4' energy: -31.142 flat angles C4'-P-C4' energy: -31.128 flat angles P-C4'-P energy: -23.336 tors. eta vs tors. theta energy: -46.604 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -596.620952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.620952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.717672 (E_RNA) where: Base-Base interactions energy: -441.177 where: short stacking energy: -173.745 Base-Backbone interact. energy: -0.003 local terms energy: -155.536903 where: bonds (distance) C4'-P energy: -20.102 bonds (distance) P-C4' energy: -30.593 flat angles C4'-P-C4' energy: -30.694 flat angles P-C4'-P energy: -25.784 tors. eta vs tors. theta energy: -48.364 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -588.860647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.860647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.195393 (E_RNA) where: Base-Base interactions energy: -446.669 where: short stacking energy: -173.492 Base-Backbone interact. energy: -0.002 local terms energy: -142.523946 where: bonds (distance) C4'-P energy: -18.137 bonds (distance) P-C4' energy: -26.132 flat angles C4'-P-C4' energy: -30.860 flat angles P-C4'-P energy: -18.205 tors. eta vs tors. theta energy: -49.190 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -598.174494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.174494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.475332 (E_RNA) where: Base-Base interactions energy: -437.073 where: short stacking energy: -170.093 Base-Backbone interact. energy: -0.002 local terms energy: -161.399870 where: bonds (distance) C4'-P energy: -25.773 bonds (distance) P-C4' energy: -27.137 flat angles C4'-P-C4' energy: -34.665 flat angles P-C4'-P energy: -25.933 tors. eta vs tors. theta energy: -47.893 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -539.096620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.096620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.187260 (E_RNA) where: Base-Base interactions energy: -402.253 where: short stacking energy: -145.724 Base-Backbone interact. energy: 1.116 local terms energy: -138.050277 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -29.318 flat angles P-C4'-P energy: -17.645 tors. eta vs tors. theta energy: -38.535 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -536.855482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.855482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.246045 (E_RNA) where: Base-Base interactions energy: -395.308 where: short stacking energy: -147.642 Base-Backbone interact. energy: 0.343 local terms energy: -142.281152 where: bonds (distance) C4'-P energy: -29.316 bonds (distance) P-C4' energy: -23.686 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -16.852 tors. eta vs tors. theta energy: -41.892 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -561.649238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.649238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.305053 (E_RNA) where: Base-Base interactions energy: -411.976 where: short stacking energy: -160.044 Base-Backbone interact. energy: -0.211 local terms energy: -150.117535 where: bonds (distance) C4'-P energy: -19.212 bonds (distance) P-C4' energy: -25.722 flat angles C4'-P-C4' energy: -32.655 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -49.507 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -496.874297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.874297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.405511 (E_RNA) where: Base-Base interactions energy: -363.322 where: short stacking energy: -135.519 Base-Backbone interact. energy: -0.714 local terms energy: -137.369691 where: bonds (distance) C4'-P energy: -20.469 bonds (distance) P-C4' energy: -28.687 flat angles C4'-P-C4' energy: -28.408 flat angles P-C4'-P energy: -21.639 tors. eta vs tors. theta energy: -38.167 Dist. restrs. and SS energy: 4.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -502.557231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.557231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.075402 (E_RNA) where: Base-Base interactions energy: -376.430 where: short stacking energy: -138.762 Base-Backbone interact. energy: 1.175 local terms energy: -129.819935 where: bonds (distance) C4'-P energy: -18.270 bonds (distance) P-C4' energy: -26.282 flat angles C4'-P-C4' energy: -28.708 flat angles P-C4'-P energy: -18.390 tors. eta vs tors. theta energy: -38.169 Dist. restrs. and SS energy: 2.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -504.527182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.527182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.826662 (E_RNA) where: Base-Base interactions energy: -376.631 where: short stacking energy: -137.833 Base-Backbone interact. energy: -0.184 local terms energy: -128.011804 where: bonds (distance) C4'-P energy: -18.662 bonds (distance) P-C4' energy: -21.189 flat angles C4'-P-C4' energy: -29.088 flat angles P-C4'-P energy: -18.919 tors. eta vs tors. theta energy: -40.153 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -588.749549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.749549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.035171 (E_RNA) where: Base-Base interactions energy: -433.158 where: short stacking energy: -167.238 Base-Backbone interact. energy: -0.398 local terms energy: -156.273693 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -30.862 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -47.680 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.795 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -608.202690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.202690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.520988 (E_RNA) where: Base-Base interactions energy: -445.262 where: short stacking energy: -171.151 Base-Backbone interact. energy: -0.004 local terms energy: -163.254314 where: bonds (distance) C4'-P energy: -27.955 bonds (distance) P-C4' energy: -27.469 flat angles C4'-P-C4' energy: -32.751 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -53.525 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -593.559445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.559445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.134716 (E_RNA) where: Base-Base interactions energy: -435.191 where: short stacking energy: -167.390 Base-Backbone interact. energy: -0.122 local terms energy: -158.821442 where: bonds (distance) C4'-P energy: -24.853 bonds (distance) P-C4' energy: -23.389 flat angles C4'-P-C4' energy: -33.345 flat angles P-C4'-P energy: -26.003 tors. eta vs tors. theta energy: -51.231 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -601.942147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.942147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.130235 (E_RNA) where: Base-Base interactions energy: -437.296 where: short stacking energy: -170.467 Base-Backbone interact. energy: -0.001 local terms energy: -164.833152 where: bonds (distance) C4'-P energy: -27.267 bonds (distance) P-C4' energy: -24.555 flat angles C4'-P-C4' energy: -33.035 flat angles P-C4'-P energy: -26.768 tors. eta vs tors. theta energy: -53.207 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -540.948358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.948358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.086384 (E_RNA) where: Base-Base interactions energy: -414.003 where: short stacking energy: -155.136 Base-Backbone interact. energy: -0.442 local terms energy: -126.641294 where: bonds (distance) C4'-P energy: -19.498 bonds (distance) P-C4' energy: -16.379 flat angles C4'-P-C4' energy: -31.634 flat angles P-C4'-P energy: -18.984 tors. eta vs tors. theta energy: -40.146 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -574.890895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.890895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.234756 (E_RNA) where: Base-Base interactions energy: -424.690 where: short stacking energy: -164.012 Base-Backbone interact. energy: -0.002 local terms energy: -150.542471 where: bonds (distance) C4'-P energy: -22.752 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: -49.647 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -529.070040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.070040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.094084 (E_RNA) where: Base-Base interactions energy: -386.193 where: short stacking energy: -148.914 Base-Backbone interact. energy: 1.561 local terms energy: -145.462206 where: bonds (distance) C4'-P energy: -28.265 bonds (distance) P-C4' energy: -22.882 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -41.230 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -526.816606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.816606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.424630 (E_RNA) where: Base-Base interactions energy: -394.054 where: short stacking energy: -144.276 Base-Backbone interact. energy: 0.658 local terms energy: -134.027978 where: bonds (distance) C4'-P energy: -21.504 bonds (distance) P-C4' energy: -28.329 flat angles C4'-P-C4' energy: -24.778 flat angles P-C4'-P energy: -18.761 tors. eta vs tors. theta energy: -40.656 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -495.227131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.227131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.393916 (E_RNA) where: Base-Base interactions energy: -367.812 where: short stacking energy: -141.964 Base-Backbone interact. energy: -1.468 local terms energy: -134.114666 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -13.786 flat angles C4'-P-C4' energy: -28.165 flat angles P-C4'-P energy: -27.232 tors. eta vs tors. theta energy: -39.595 Dist. restrs. and SS energy: 8.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -500.232588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.232588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.671239 (E_RNA) where: Base-Base interactions energy: -370.674 where: short stacking energy: -131.037 Base-Backbone interact. energy: -0.102 local terms energy: -129.894430 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -20.750 flat angles C4'-P-C4' energy: -27.116 flat angles P-C4'-P energy: -20.558 tors. eta vs tors. theta energy: -37.443 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -605.615626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.615626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.848078 (E_RNA) where: Base-Base interactions energy: -443.414 where: short stacking energy: -168.436 Base-Backbone interact. energy: -0.042 local terms energy: -162.392016 where: bonds (distance) C4'-P energy: -27.284 bonds (distance) P-C4' energy: -28.378 flat angles C4'-P-C4' energy: -33.947 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: -49.996 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -583.874720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.874720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.054598 (E_RNA) where: Base-Base interactions energy: -424.623 where: short stacking energy: -158.819 Base-Backbone interact. energy: -0.807 local terms energy: -158.985643 where: bonds (distance) C4'-P energy: -27.817 bonds (distance) P-C4' energy: -26.896 flat angles C4'-P-C4' energy: -34.831 flat angles P-C4'-P energy: -23.703 tors. eta vs tors. theta energy: -45.738 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.361 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -596.767356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.767356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.920153 (E_RNA) where: Base-Base interactions energy: -438.511 where: short stacking energy: -172.993 Base-Backbone interact. energy: -0.045 local terms energy: -158.364289 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -23.388 flat angles C4'-P-C4' energy: -35.793 flat angles P-C4'-P energy: -24.262 tors. eta vs tors. theta energy: -51.626 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -589.721455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.721455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.314820 (E_RNA) where: Base-Base interactions energy: -432.957 where: short stacking energy: -171.396 Base-Backbone interact. energy: -0.005 local terms energy: -157.352751 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -32.573 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -19.160 tors. eta vs tors. theta energy: -51.101 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -566.706050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.706050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.131161 (E_RNA) where: Base-Base interactions energy: -422.302 where: short stacking energy: -159.648 Base-Backbone interact. energy: -0.025 local terms energy: -144.804127 where: bonds (distance) C4'-P energy: -23.340 bonds (distance) P-C4' energy: -26.449 flat angles C4'-P-C4' energy: -24.288 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -50.194 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -543.732516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.732516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.987339 (E_RNA) where: Base-Base interactions energy: -403.471 where: short stacking energy: -151.578 Base-Backbone interact. energy: 4.063 local terms energy: -144.646814 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -26.406 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -19.238 tors. eta vs tors. theta energy: -40.397 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -530.842202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.842202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.742836 (E_RNA) where: Base-Base interactions energy: -382.716 where: short stacking energy: -147.028 Base-Backbone interact. energy: 0.497 local terms energy: -149.523741 where: bonds (distance) C4'-P energy: -28.627 bonds (distance) P-C4' energy: -29.541 flat angles C4'-P-C4' energy: -29.068 flat angles P-C4'-P energy: -18.863 tors. eta vs tors. theta energy: -43.424 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -525.324120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.324120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.247104 (E_RNA) where: Base-Base interactions energy: -392.605 where: short stacking energy: -145.060 Base-Backbone interact. energy: 0.309 local terms energy: -133.950888 where: bonds (distance) C4'-P energy: -22.180 bonds (distance) P-C4' energy: -26.383 flat angles C4'-P-C4' energy: -23.191 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -40.597 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -499.348077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.348077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.319310 (E_RNA) where: Base-Base interactions energy: -375.730 where: short stacking energy: -140.473 Base-Backbone interact. energy: -1.604 local terms energy: -124.985640 where: bonds (distance) C4'-P energy: -19.428 bonds (distance) P-C4' energy: -17.863 flat angles C4'-P-C4' energy: -28.373 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -39.676 Dist. restrs. and SS energy: 2.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -498.372099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.372099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.674066 (E_RNA) where: Base-Base interactions energy: -366.713 where: short stacking energy: -138.534 Base-Backbone interact. energy: -0.468 local terms energy: -132.493077 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -24.283 flat angles C4'-P-C4' energy: -24.651 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -38.568 Dist. restrs. and SS energy: 1.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -612.254482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.254482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.322984 (E_RNA) where: Base-Base interactions energy: -445.423 where: short stacking energy: -176.994 Base-Backbone interact. energy: -0.000 local terms energy: -166.899844 where: bonds (distance) C4'-P energy: -30.880 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -34.486 flat angles P-C4'-P energy: -25.015 tors. eta vs tors. theta energy: -50.225 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -605.430021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.430021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.529270 (E_RNA) where: Base-Base interactions energy: -441.566 where: short stacking energy: -168.843 Base-Backbone interact. energy: -0.001 local terms energy: -163.962577 where: bonds (distance) C4'-P energy: -27.738 bonds (distance) P-C4' energy: -28.680 flat angles C4'-P-C4' energy: -31.608 flat angles P-C4'-P energy: -24.514 tors. eta vs tors. theta energy: -51.422 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -572.573394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.573394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.025353 (E_RNA) where: Base-Base interactions energy: -425.405 where: short stacking energy: -158.517 Base-Backbone interact. energy: -0.526 local terms energy: -149.546173 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -27.855 flat angles C4'-P-C4' energy: -28.162 flat angles P-C4'-P energy: -24.241 tors. eta vs tors. theta energy: -45.476 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.452 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -587.383591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.383591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.699622 (E_RNA) where: Base-Base interactions energy: -440.391 where: short stacking energy: -173.148 Base-Backbone interact. energy: -0.001 local terms energy: -147.307490 where: bonds (distance) C4'-P energy: -15.425 bonds (distance) P-C4' energy: -27.505 flat angles C4'-P-C4' energy: -34.620 flat angles P-C4'-P energy: -20.142 tors. eta vs tors. theta energy: -49.616 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -578.077795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.077795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.647670 (E_RNA) where: Base-Base interactions energy: -426.464 where: short stacking energy: -162.846 Base-Backbone interact. energy: -0.033 local terms energy: -152.150123 where: bonds (distance) C4'-P energy: -26.394 bonds (distance) P-C4' energy: -26.396 flat angles C4'-P-C4' energy: -29.956 flat angles P-C4'-P energy: -18.623 tors. eta vs tors. theta energy: -50.782 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -530.807294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.807294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.385234 (E_RNA) where: Base-Base interactions energy: -396.096 where: short stacking energy: -140.488 Base-Backbone interact. energy: 0.938 local terms energy: -136.226775 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -26.539 flat angles C4'-P-C4' energy: -27.313 flat angles P-C4'-P energy: -17.684 tors. eta vs tors. theta energy: -38.488 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -534.012133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.012133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.271195 (E_RNA) where: Base-Base interactions energy: -402.779 where: short stacking energy: -151.085 Base-Backbone interact. energy: 0.263 local terms energy: -131.755014 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -13.113 flat angles C4'-P-C4' energy: -26.901 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -43.860 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -529.205365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.205365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.930146 (E_RNA) where: Base-Base interactions energy: -398.247 where: short stacking energy: -151.407 Base-Backbone interact. energy: 2.932 local terms energy: -134.615007 where: bonds (distance) C4'-P energy: -24.259 bonds (distance) P-C4' energy: -19.034 flat angles C4'-P-C4' energy: -30.020 flat angles P-C4'-P energy: -18.363 tors. eta vs tors. theta energy: -42.939 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -506.257491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.257491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.318034 (E_RNA) where: Base-Base interactions energy: -375.576 where: short stacking energy: -141.452 Base-Backbone interact. energy: -0.037 local terms energy: -132.705146 where: bonds (distance) C4'-P energy: -16.861 bonds (distance) P-C4' energy: -26.790 flat angles C4'-P-C4' energy: -31.119 flat angles P-C4'-P energy: -18.222 tors. eta vs tors. theta energy: -39.713 Dist. restrs. and SS energy: 2.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -487.633437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.633437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.743471 (E_RNA) where: Base-Base interactions energy: -364.190 where: short stacking energy: -140.624 Base-Backbone interact. energy: 0.896 local terms energy: -129.450011 where: bonds (distance) C4'-P energy: -23.340 bonds (distance) P-C4' energy: -19.950 flat angles C4'-P-C4' energy: -25.999 flat angles P-C4'-P energy: -22.646 tors. eta vs tors. theta energy: -37.516 Dist. restrs. and SS energy: 5.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -603.480937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.480937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.902923 (E_RNA) where: Base-Base interactions energy: -440.085 where: short stacking energy: -175.596 Base-Backbone interact. energy: 0.029 local terms energy: -163.847260 where: bonds (distance) C4'-P energy: -30.746 bonds (distance) P-C4' energy: -25.488 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -28.272 tors. eta vs tors. theta energy: -48.951 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -603.781125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.781125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.982169 (E_RNA) where: Base-Base interactions energy: -439.507 where: short stacking energy: -173.758 Base-Backbone interact. energy: -0.000 local terms energy: -164.475232 where: bonds (distance) C4'-P energy: -31.480 bonds (distance) P-C4' energy: -25.578 flat angles C4'-P-C4' energy: -33.539 flat angles P-C4'-P energy: -24.203 tors. eta vs tors. theta energy: -49.675 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -598.280277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.280277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.586690 (E_RNA) where: Base-Base interactions energy: -433.701 where: short stacking energy: -168.917 Base-Backbone interact. energy: -0.000 local terms energy: -164.885203 where: bonds (distance) C4'-P energy: -29.082 bonds (distance) P-C4' energy: -29.321 flat angles C4'-P-C4' energy: -27.590 flat angles P-C4'-P energy: -28.655 tors. eta vs tors. theta energy: -50.238 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -571.412414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.412414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.780689 (E_RNA) where: Base-Base interactions energy: -421.610 where: short stacking energy: -164.000 Base-Backbone interact. energy: 2.033 local terms energy: -152.254507 where: bonds (distance) C4'-P energy: -25.919 bonds (distance) P-C4' energy: -28.287 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -21.228 tors. eta vs tors. theta energy: -45.945 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -571.153372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.153372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.460493 (E_RNA) where: Base-Base interactions energy: -425.063 where: short stacking energy: -164.529 Base-Backbone interact. energy: -0.012 local terms energy: -146.384937 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -25.021 flat angles C4'-P-C4' energy: -25.211 flat angles P-C4'-P energy: -19.310 tors. eta vs tors. theta energy: -50.745 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -542.524651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.524651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.115898 (E_RNA) where: Base-Base interactions energy: -397.395 where: short stacking energy: -150.496 Base-Backbone interact. energy: -0.298 local terms energy: -145.803985 where: bonds (distance) C4'-P energy: -11.541 bonds (distance) P-C4' energy: -34.184 flat angles C4'-P-C4' energy: -35.974 flat angles P-C4'-P energy: -23.843 tors. eta vs tors. theta energy: -40.263 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -530.893964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.893964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.898164 (E_RNA) where: Base-Base interactions energy: -398.248 where: short stacking energy: -149.923 Base-Backbone interact. energy: 1.423 local terms energy: -135.073594 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -28.689 flat angles C4'-P-C4' energy: -23.528 flat angles P-C4'-P energy: -18.656 tors. eta vs tors. theta energy: -40.314 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -511.036105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.036105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.524133 (E_RNA) where: Base-Base interactions energy: -387.925 where: short stacking energy: -145.883 Base-Backbone interact. energy: -0.656 local terms energy: -122.942434 where: bonds (distance) C4'-P energy: -21.454 bonds (distance) P-C4' energy: -26.725 flat angles C4'-P-C4' energy: -26.337 flat angles P-C4'-P energy: -9.541 tors. eta vs tors. theta energy: -38.884 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -487.929930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.929930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.215034 (E_RNA) where: Base-Base interactions energy: -375.562 where: short stacking energy: -134.161 Base-Backbone interact. energy: 1.429 local terms energy: -115.082164 where: bonds (distance) C4'-P energy: -27.441 bonds (distance) P-C4' energy: -13.023 flat angles C4'-P-C4' energy: -26.174 flat angles P-C4'-P energy: -14.879 tors. eta vs tors. theta energy: -33.565 Dist. restrs. and SS energy: 1.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -486.165780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.165780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.382852 (E_RNA) where: Base-Base interactions energy: -373.404 where: short stacking energy: -141.179 Base-Backbone interact. energy: -0.266 local terms energy: -114.861849 where: bonds (distance) C4'-P energy: -16.416 bonds (distance) P-C4' energy: -18.872 flat angles C4'-P-C4' energy: -27.673 flat angles P-C4'-P energy: -14.070 tors. eta vs tors. theta energy: -37.830 Dist. restrs. and SS energy: 2.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -608.964506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.964506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.251197 (E_RNA) where: Base-Base interactions energy: -447.477 where: short stacking energy: -172.382 Base-Backbone interact. energy: -0.000 local terms energy: -161.773766 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -26.352 flat angles C4'-P-C4' energy: -34.342 flat angles P-C4'-P energy: -26.348 tors. eta vs tors. theta energy: -49.324 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -597.658882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.658882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.811428 (E_RNA) where: Base-Base interactions energy: -436.302 where: short stacking energy: -170.083 Base-Backbone interact. energy: -0.001 local terms energy: -161.509278 where: bonds (distance) C4'-P energy: -29.547 bonds (distance) P-C4' energy: -28.644 flat angles C4'-P-C4' energy: -30.452 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: -49.675 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -591.125337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.125337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.235491 (E_RNA) where: Base-Base interactions energy: -433.462 where: short stacking energy: -169.523 Base-Backbone interact. energy: -0.575 local terms energy: -157.198742 where: bonds (distance) C4'-P energy: -28.882 bonds (distance) P-C4' energy: -22.843 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -22.502 tors. eta vs tors. theta energy: -52.006 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -569.459648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.459648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.864147 (E_RNA) where: Base-Base interactions energy: -429.927 where: short stacking energy: -166.003 Base-Backbone interact. energy: -0.825 local terms energy: -141.957760 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -24.135 flat angles C4'-P-C4' energy: -28.334 flat angles P-C4'-P energy: -17.809 tors. eta vs tors. theta energy: -45.635 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.846 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -577.215604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.215604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.010651 (E_RNA) where: Base-Base interactions energy: -428.304 where: short stacking energy: -163.859 Base-Backbone interact. energy: -0.243 local terms energy: -150.140874 where: bonds (distance) C4'-P energy: -21.553 bonds (distance) P-C4' energy: -26.564 flat angles C4'-P-C4' energy: -29.744 flat angles P-C4'-P energy: -24.591 tors. eta vs tors. theta energy: -47.690 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.678 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -529.085528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.085528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.637843 (E_RNA) where: Base-Base interactions energy: -400.494 where: short stacking energy: -148.985 Base-Backbone interact. energy: 0.723 local terms energy: -129.866759 where: bonds (distance) C4'-P energy: -21.160 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -22.085 flat angles P-C4'-P energy: -21.136 tors. eta vs tors. theta energy: -39.481 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -521.306112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.306112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.816466 (E_RNA) where: Base-Base interactions energy: -387.747 where: short stacking energy: -136.963 Base-Backbone interact. energy: 5.688 local terms energy: -139.757625 where: bonds (distance) C4'-P energy: -20.567 bonds (distance) P-C4' energy: -24.995 flat angles C4'-P-C4' energy: -31.895 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -40.377 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -506.779861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.779861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.888785 (E_RNA) where: Base-Base interactions energy: -377.038 where: short stacking energy: -145.375 Base-Backbone interact. energy: -0.536 local terms energy: -134.315074 where: bonds (distance) C4'-P energy: -20.769 bonds (distance) P-C4' energy: -23.841 flat angles C4'-P-C4' energy: -30.027 flat angles P-C4'-P energy: -21.443 tors. eta vs tors. theta energy: -38.235 Dist. restrs. and SS energy: 5.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -507.540398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.540398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.536789 (E_RNA) where: Base-Base interactions energy: -366.356 where: short stacking energy: -135.496 Base-Backbone interact. energy: 4.341 local terms energy: -146.521465 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -29.141 flat angles C4'-P-C4' energy: -30.417 flat angles P-C4'-P energy: -24.780 tors. eta vs tors. theta energy: -36.102 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -452.879441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.879441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.437582 (E_RNA) where: Base-Base interactions energy: -325.757 where: short stacking energy: -133.363 Base-Backbone interact. energy: 0.581 local terms energy: -131.261508 where: bonds (distance) C4'-P energy: -18.211 bonds (distance) P-C4' energy: -24.899 flat angles C4'-P-C4' energy: -24.198 flat angles P-C4'-P energy: -24.945 tors. eta vs tors. theta energy: -39.008 Dist. restrs. and SS energy: 3.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -615.751166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.751166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.064099 (E_RNA) where: Base-Base interactions energy: -441.903 where: short stacking energy: -173.216 Base-Backbone interact. energy: -0.000 local terms energy: -174.161253 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -32.655 flat angles C4'-P-C4' energy: -36.071 flat angles P-C4'-P energy: -27.349 tors. eta vs tors. theta energy: -51.352 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -598.420314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.420314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.659487 (E_RNA) where: Base-Base interactions energy: -436.790 where: short stacking energy: -170.885 Base-Backbone interact. energy: -0.002 local terms energy: -161.866819 where: bonds (distance) C4'-P energy: -29.100 bonds (distance) P-C4' energy: -22.920 flat angles C4'-P-C4' energy: -34.242 flat angles P-C4'-P energy: -25.129 tors. eta vs tors. theta energy: -50.475 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -599.646126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.646126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.829874 (E_RNA) where: Base-Base interactions energy: -437.720 where: short stacking energy: -166.760 Base-Backbone interact. energy: -0.001 local terms energy: -162.108739 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -26.467 flat angles C4'-P-C4' energy: -32.562 flat angles P-C4'-P energy: -28.214 tors. eta vs tors. theta energy: -50.710 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -569.624862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.624862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.127229 (E_RNA) where: Base-Base interactions energy: -426.904 where: short stacking energy: -161.012 Base-Backbone interact. energy: -0.449 local terms energy: -142.773627 where: bonds (distance) C4'-P energy: -21.288 bonds (distance) P-C4' energy: -29.299 flat angles C4'-P-C4' energy: -27.872 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -44.751 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -531.923217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.923217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.730100 (E_RNA) where: Base-Base interactions energy: -397.790 where: short stacking energy: -147.437 Base-Backbone interact. energy: -0.895 local terms energy: -134.045095 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -19.708 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -22.527 tors. eta vs tors. theta energy: -37.602 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -573.710875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.710875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.979327 (E_RNA) where: Base-Base interactions energy: -427.102 where: short stacking energy: -167.154 Base-Backbone interact. energy: -0.004 local terms energy: -146.872877 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -22.041 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -49.903 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -500.055925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.055925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.667350 (E_RNA) where: Base-Base interactions energy: -367.648 where: short stacking energy: -139.971 Base-Backbone interact. energy: -0.151 local terms energy: -135.868091 where: bonds (distance) C4'-P energy: -15.409 bonds (distance) P-C4' energy: -30.804 flat angles C4'-P-C4' energy: -29.406 flat angles P-C4'-P energy: -20.079 tors. eta vs tors. theta energy: -40.170 Dist. restrs. and SS energy: 3.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -509.395639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.395639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.229940 (E_RNA) where: Base-Base interactions energy: -376.049 where: short stacking energy: -142.612 Base-Backbone interact. energy: 1.205 local terms energy: -135.602683 where: bonds (distance) C4'-P energy: -13.970 bonds (distance) P-C4' energy: -28.784 flat angles C4'-P-C4' energy: -28.259 flat angles P-C4'-P energy: -25.085 tors. eta vs tors. theta energy: -39.506 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -508.857616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.857616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.372368 (E_RNA) where: Base-Base interactions energy: -382.532 where: short stacking energy: -145.694 Base-Backbone interact. energy: 1.214 local terms energy: -128.053630 where: bonds (distance) C4'-P energy: -26.662 bonds (distance) P-C4' energy: -22.017 flat angles C4'-P-C4' energy: -24.980 flat angles P-C4'-P energy: -16.920 tors. eta vs tors. theta energy: -37.475 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -440.756311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.756311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.583721 (E_RNA) where: Base-Base interactions energy: -320.275 where: short stacking energy: -132.339 Base-Backbone interact. energy: -0.090 local terms energy: -128.219401 where: bonds (distance) C4'-P energy: -20.440 bonds (distance) P-C4' energy: -21.758 flat angles C4'-P-C4' energy: -28.894 flat angles P-C4'-P energy: -22.870 tors. eta vs tors. theta energy: -34.257 Dist. restrs. and SS energy: 7.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -608.994258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.994258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.038980 (E_RNA) where: Base-Base interactions energy: -448.855 where: short stacking energy: -174.969 Base-Backbone interact. energy: -0.013 local terms energy: -160.171851 where: bonds (distance) C4'-P energy: -29.753 bonds (distance) P-C4' energy: -22.925 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -52.348 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -605.004589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.004589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.094441 (E_RNA) where: Base-Base interactions energy: -450.262 where: short stacking energy: -174.221 Base-Backbone interact. energy: -0.001 local terms energy: -154.831065 where: bonds (distance) C4'-P energy: -27.312 bonds (distance) P-C4' energy: -24.466 flat angles C4'-P-C4' energy: -30.297 flat angles P-C4'-P energy: -20.362 tors. eta vs tors. theta energy: -52.395 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -598.903968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.903968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.116988 (E_RNA) where: Base-Base interactions energy: -435.630 where: short stacking energy: -166.459 Base-Backbone interact. energy: -0.238 local terms energy: -163.248789 where: bonds (distance) C4'-P energy: -29.455 bonds (distance) P-C4' energy: -30.709 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -20.405 tors. eta vs tors. theta energy: -50.980 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -568.202797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.202797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.366632 (E_RNA) where: Base-Base interactions energy: -422.280 where: short stacking energy: -155.604 Base-Backbone interact. energy: -0.380 local terms energy: -145.706459 where: bonds (distance) C4'-P energy: -25.296 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -28.654 flat angles P-C4'-P energy: -23.938 tors. eta vs tors. theta energy: -46.820 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -538.296804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.296804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.619307 (E_RNA) where: Base-Base interactions energy: -407.080 where: short stacking energy: -148.051 Base-Backbone interact. energy: -1.486 local terms energy: -132.053100 where: bonds (distance) C4'-P energy: -18.275 bonds (distance) P-C4' energy: -24.132 flat angles C4'-P-C4' energy: -26.788 flat angles P-C4'-P energy: -25.389 tors. eta vs tors. theta energy: -37.469 Dist. restrs. and SS energy: 2.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -569.968330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.968330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.408943 (E_RNA) where: Base-Base interactions energy: -428.760 where: short stacking energy: -162.144 Base-Backbone interact. energy: -0.014 local terms energy: -142.235020 where: bonds (distance) C4'-P energy: -17.583 bonds (distance) P-C4' energy: -22.953 flat angles C4'-P-C4' energy: -27.292 flat angles P-C4'-P energy: -24.267 tors. eta vs tors. theta energy: -50.139 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.600 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -507.106235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.106235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.394963 (E_RNA) where: Base-Base interactions energy: -369.838 where: short stacking energy: -129.267 Base-Backbone interact. energy: 3.557 local terms energy: -144.113719 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -33.521 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -18.564 tors. eta vs tors. theta energy: -38.693 Dist. restrs. and SS energy: 3.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -511.565728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.565728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.008475 (E_RNA) where: Base-Base interactions energy: -372.276 where: short stacking energy: -136.893 Base-Backbone interact. energy: 1.809 local terms energy: -141.541284 where: bonds (distance) C4'-P energy: -20.707 bonds (distance) P-C4' energy: -27.837 flat angles C4'-P-C4' energy: -28.595 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: -41.286 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -488.299732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.299732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.418137 (E_RNA) where: Base-Base interactions energy: -373.611 where: short stacking energy: -134.881 Base-Backbone interact. energy: -1.161 local terms energy: -118.937866 where: bonds (distance) C4'-P energy: -12.748 bonds (distance) P-C4' energy: -21.326 flat angles C4'-P-C4' energy: -24.531 flat angles P-C4'-P energy: -23.288 tors. eta vs tors. theta energy: -37.044 Dist. restrs. and SS energy: 5.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -451.072411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.072411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.205862 (E_RNA) where: Base-Base interactions energy: -335.379 where: short stacking energy: -119.921 Base-Backbone interact. energy: 3.235 local terms energy: -123.061124 where: bonds (distance) C4'-P energy: -14.388 bonds (distance) P-C4' energy: -28.855 flat angles C4'-P-C4' energy: -24.949 flat angles P-C4'-P energy: -15.429 tors. eta vs tors. theta energy: -39.440 Dist. restrs. and SS energy: 4.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -610.056772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.056772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.193435 (E_RNA) where: Base-Base interactions energy: -444.229 where: short stacking energy: -168.703 Base-Backbone interact. energy: -0.001 local terms energy: -165.963689 where: bonds (distance) C4'-P energy: -30.236 bonds (distance) P-C4' energy: -27.115 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -26.508 tors. eta vs tors. theta energy: -51.487 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -611.619832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.619832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.689503 (E_RNA) where: Base-Base interactions energy: -446.777 where: short stacking energy: -174.656 Base-Backbone interact. energy: -0.176 local terms energy: -164.736299 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -27.152 flat angles C4'-P-C4' energy: -32.380 flat angles P-C4'-P energy: -27.138 tors. eta vs tors. theta energy: -52.498 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -591.444453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.444453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.612718 (E_RNA) where: Base-Base interactions energy: -429.443 where: short stacking energy: -164.261 Base-Backbone interact. energy: -0.001 local terms energy: -162.168545 where: bonds (distance) C4'-P energy: -24.275 bonds (distance) P-C4' energy: -32.675 flat angles C4'-P-C4' energy: -29.874 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -51.921 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -575.210058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.210058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.433662 (E_RNA) where: Base-Base interactions energy: -430.926 where: short stacking energy: -162.067 Base-Backbone interact. energy: -0.640 local terms energy: -143.867424 where: bonds (distance) C4'-P energy: -25.578 bonds (distance) P-C4' energy: -18.915 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -20.210 tors. eta vs tors. theta energy: -47.219 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -578.049261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.049261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.865307 (E_RNA) where: Base-Base interactions energy: -421.716 where: short stacking energy: -165.290 Base-Backbone interact. energy: -0.271 local terms energy: -156.878141 where: bonds (distance) C4'-P energy: -25.109 bonds (distance) P-C4' energy: -29.303 flat angles C4'-P-C4' energy: -29.078 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -49.227 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -537.436576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.436576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.080671 (E_RNA) where: Base-Base interactions energy: -389.305 where: short stacking energy: -148.173 Base-Backbone interact. energy: 1.680 local terms energy: -150.455893 where: bonds (distance) C4'-P energy: -31.486 bonds (distance) P-C4' energy: -22.275 flat angles C4'-P-C4' energy: -30.165 flat angles P-C4'-P energy: -24.087 tors. eta vs tors. theta energy: -42.443 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -511.586168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.586168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.900070 (E_RNA) where: Base-Base interactions energy: -383.752 where: short stacking energy: -141.840 Base-Backbone interact. energy: -0.541 local terms energy: -128.607305 where: bonds (distance) C4'-P energy: -22.340 bonds (distance) P-C4' energy: -22.776 flat angles C4'-P-C4' energy: -28.224 flat angles P-C4'-P energy: -17.355 tors. eta vs tors. theta energy: -37.912 Dist. restrs. and SS energy: 1.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -512.524069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.524069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.414328 (E_RNA) where: Base-Base interactions energy: -376.815 where: short stacking energy: -136.829 Base-Backbone interact. energy: 1.812 local terms energy: -138.411851 where: bonds (distance) C4'-P energy: -26.104 bonds (distance) P-C4' energy: -23.169 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -37.819 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -511.017670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.017670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.972240 (E_RNA) where: Base-Base interactions energy: -380.840 where: short stacking energy: -147.721 Base-Backbone interact. energy: -0.218 local terms energy: -130.914236 where: bonds (distance) C4'-P energy: -20.471 bonds (distance) P-C4' energy: -23.665 flat angles C4'-P-C4' energy: -30.752 flat angles P-C4'-P energy: -15.238 tors. eta vs tors. theta energy: -40.788 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -480.195020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.195020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.950575 (E_RNA) where: Base-Base interactions energy: -360.883 where: short stacking energy: -144.304 Base-Backbone interact. energy: -0.102 local terms energy: -125.384420 where: bonds (distance) C4'-P energy: -16.651 bonds (distance) P-C4' energy: -11.740 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -44.229 Dist. restrs. and SS energy: 4.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.419 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -610.443503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.443503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.681961 (E_RNA) where: Base-Base interactions energy: -442.429 where: short stacking energy: -169.824 Base-Backbone interact. energy: -0.123 local terms energy: -168.130237 where: bonds (distance) C4'-P energy: -25.657 bonds (distance) P-C4' energy: -32.325 flat angles C4'-P-C4' energy: -36.454 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -50.647 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -600.837154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.837154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.089710 (E_RNA) where: Base-Base interactions energy: -437.565 where: short stacking energy: -170.491 Base-Backbone interact. energy: -0.167 local terms energy: -163.357901 where: bonds (distance) C4'-P energy: -30.458 bonds (distance) P-C4' energy: -32.457 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -18.827 tors. eta vs tors. theta energy: -50.057 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -601.439385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.439385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.769789 (E_RNA) where: Base-Base interactions energy: -434.895 where: short stacking energy: -168.804 Base-Backbone interact. energy: -0.003 local terms energy: -166.871418 where: bonds (distance) C4'-P energy: -29.493 bonds (distance) P-C4' energy: -27.067 flat angles C4'-P-C4' energy: -34.414 flat angles P-C4'-P energy: -25.511 tors. eta vs tors. theta energy: -50.387 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -578.714803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.714803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.928836 (E_RNA) where: Base-Base interactions energy: -436.202 where: short stacking energy: -168.108 Base-Backbone interact. energy: -0.003 local terms energy: -144.073714 where: bonds (distance) C4'-P energy: -17.729 bonds (distance) P-C4' energy: -20.751 flat angles C4'-P-C4' energy: -30.493 flat angles P-C4'-P energy: -26.736 tors. eta vs tors. theta energy: -48.365 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.350 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -567.104052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.104052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.354657 (E_RNA) where: Base-Base interactions energy: -421.755 where: short stacking energy: -160.778 Base-Backbone interact. energy: -0.362 local terms energy: -145.694719 where: bonds (distance) C4'-P energy: -29.678 bonds (distance) P-C4' energy: -20.814 flat angles C4'-P-C4' energy: -28.562 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -45.239 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -531.087055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.087055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.987101 (E_RNA) where: Base-Base interactions energy: -390.487 where: short stacking energy: -147.602 Base-Backbone interact. energy: 0.037 local terms energy: -141.536973 where: bonds (distance) C4'-P energy: -25.656 bonds (distance) P-C4' energy: -25.229 flat angles C4'-P-C4' energy: -29.334 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -38.827 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -528.928692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.928692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.795678 (E_RNA) where: Base-Base interactions energy: -398.258 where: short stacking energy: -148.226 Base-Backbone interact. energy: 0.265 local terms energy: -131.802144 where: bonds (distance) C4'-P energy: -22.582 bonds (distance) P-C4' energy: -26.659 flat angles C4'-P-C4' energy: -23.839 flat angles P-C4'-P energy: -21.232 tors. eta vs tors. theta energy: -37.491 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -510.825370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.825370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.860400 (E_RNA) where: Base-Base interactions energy: -371.722 where: short stacking energy: -140.364 Base-Backbone interact. energy: -0.009 local terms energy: -140.129065 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -26.092 flat angles C4'-P-C4' energy: -28.370 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -37.138 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -528.025243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.025243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.547894 (E_RNA) where: Base-Base interactions energy: -400.167 where: short stacking energy: -151.136 Base-Backbone interact. energy: 4.246 local terms energy: -132.627528 where: bonds (distance) C4'-P energy: -21.703 bonds (distance) P-C4' energy: -19.911 flat angles C4'-P-C4' energy: -28.981 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -38.827 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -487.773321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.773321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.198605 (E_RNA) where: Base-Base interactions energy: -360.294 where: short stacking energy: -140.809 Base-Backbone interact. energy: -0.008 local terms energy: -129.896981 where: bonds (distance) C4'-P energy: -20.039 bonds (distance) P-C4' energy: -22.506 flat angles C4'-P-C4' energy: -32.595 flat angles P-C4'-P energy: -17.496 tors. eta vs tors. theta energy: -37.261 Dist. restrs. and SS energy: 2.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -606.412560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.412560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.834487 (E_RNA) where: Base-Base interactions energy: -442.974 where: short stacking energy: -174.629 Base-Backbone interact. energy: -0.001 local terms energy: -163.858674 where: bonds (distance) C4'-P energy: -25.770 bonds (distance) P-C4' energy: -30.171 flat angles C4'-P-C4' energy: -35.279 flat angles P-C4'-P energy: -23.912 tors. eta vs tors. theta energy: -48.726 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -605.692957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.692957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.793440 (E_RNA) where: Base-Base interactions energy: -436.152 where: short stacking energy: -166.534 Base-Backbone interact. energy: -0.001 local terms energy: -169.640390 where: bonds (distance) C4'-P energy: -27.817 bonds (distance) P-C4' energy: -30.584 flat angles C4'-P-C4' energy: -34.414 flat angles P-C4'-P energy: -25.652 tors. eta vs tors. theta energy: -51.174 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -589.794792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.794792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.981521 (E_RNA) where: Base-Base interactions energy: -438.916 where: short stacking energy: -166.942 Base-Backbone interact. energy: -0.003 local terms energy: -151.063012 where: bonds (distance) C4'-P energy: -19.812 bonds (distance) P-C4' energy: -24.376 flat angles C4'-P-C4' energy: -32.084 flat angles P-C4'-P energy: -26.312 tors. eta vs tors. theta energy: -48.479 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -591.572129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.572129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.803354 (E_RNA) where: Base-Base interactions energy: -434.468 where: short stacking energy: -162.919 Base-Backbone interact. energy: -0.001 local terms energy: -157.335100 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -26.588 flat angles C4'-P-C4' energy: -32.858 flat angles P-C4'-P energy: -24.763 tors. eta vs tors. theta energy: -48.684 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -534.693540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.693540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.938517 (E_RNA) where: Base-Base interactions energy: -407.710 where: short stacking energy: -153.135 Base-Backbone interact. energy: 1.903 local terms energy: -129.131458 where: bonds (distance) C4'-P energy: -19.401 bonds (distance) P-C4' energy: -19.437 flat angles C4'-P-C4' energy: -32.505 flat angles P-C4'-P energy: -19.742 tors. eta vs tors. theta energy: -38.046 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -550.875371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.875371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.128014 (E_RNA) where: Base-Base interactions energy: -405.045 where: short stacking energy: -149.217 Base-Backbone interact. energy: -0.430 local terms energy: -145.909720 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -27.464 flat angles C4'-P-C4' energy: -26.513 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: -44.947 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -524.519761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.519761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.975592 (E_RNA) where: Base-Base interactions energy: -390.572 where: short stacking energy: -149.170 Base-Backbone interact. energy: 0.928 local terms energy: -135.331344 where: bonds (distance) C4'-P energy: -19.329 bonds (distance) P-C4' energy: -25.836 flat angles C4'-P-C4' energy: -26.479 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: -41.793 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -513.922149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.922149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.195171 (E_RNA) where: Base-Base interactions energy: -382.608 where: short stacking energy: -142.756 Base-Backbone interact. energy: -0.211 local terms energy: -132.375792 where: bonds (distance) C4'-P energy: -20.542 bonds (distance) P-C4' energy: -25.125 flat angles C4'-P-C4' energy: -27.595 flat angles P-C4'-P energy: -19.250 tors. eta vs tors. theta energy: -39.864 Dist. restrs. and SS energy: 1.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -500.416818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.416818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.265769 (E_RNA) where: Base-Base interactions energy: -364.233 where: short stacking energy: -133.788 Base-Backbone interact. energy: 0.330 local terms energy: -137.362799 where: bonds (distance) C4'-P energy: -19.911 bonds (distance) P-C4' energy: -30.475 flat angles C4'-P-C4' energy: -28.705 flat angles P-C4'-P energy: -19.748 tors. eta vs tors. theta energy: -38.523 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -529.529575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.529575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.993341 (E_RNA) where: Base-Base interactions energy: -385.923 where: short stacking energy: -145.791 Base-Backbone interact. energy: -0.003 local terms energy: -144.068002 where: bonds (distance) C4'-P energy: -21.961 bonds (distance) P-C4' energy: -26.381 flat angles C4'-P-C4' energy: -30.397 flat angles P-C4'-P energy: -17.001 tors. eta vs tors. theta energy: -48.327 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -605.231936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.231936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.364317 (E_RNA) where: Base-Base interactions energy: -438.312 where: short stacking energy: -167.256 Base-Backbone interact. energy: -0.003 local terms energy: -167.048981 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -32.698 flat angles C4'-P-C4' energy: -33.404 flat angles P-C4'-P energy: -26.154 tors. eta vs tors. theta energy: -47.921 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -587.424085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.424085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.597713 (E_RNA) where: Base-Base interactions energy: -430.439 where: short stacking energy: -167.432 Base-Backbone interact. energy: -0.001 local terms energy: -157.157659 where: bonds (distance) C4'-P energy: -26.601 bonds (distance) P-C4' energy: -26.457 flat angles C4'-P-C4' energy: -32.898 flat angles P-C4'-P energy: -24.998 tors. eta vs tors. theta energy: -46.204 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -591.021301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.021301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.573420 (E_RNA) where: Base-Base interactions energy: -432.293 where: short stacking energy: -171.870 Base-Backbone interact. energy: -0.000 local terms energy: -159.279954 where: bonds (distance) C4'-P energy: -29.080 bonds (distance) P-C4' energy: -28.192 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -23.377 tors. eta vs tors. theta energy: -48.730 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -603.776017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.776017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.852642 (E_RNA) where: Base-Base interactions energy: -436.542 where: short stacking energy: -171.650 Base-Backbone interact. energy: -0.000 local terms energy: -167.310395 where: bonds (distance) C4'-P energy: -31.960 bonds (distance) P-C4' energy: -24.233 flat angles C4'-P-C4' energy: -33.771 flat angles P-C4'-P energy: -25.640 tors. eta vs tors. theta energy: -51.706 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -532.992342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.992342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.681632 (E_RNA) where: Base-Base interactions energy: -395.487 where: short stacking energy: -138.355 Base-Backbone interact. energy: -1.564 local terms energy: -136.630026 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -22.525 flat angles C4'-P-C4' energy: -29.219 flat angles P-C4'-P energy: -20.016 tors. eta vs tors. theta energy: -40.970 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -560.311221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.311221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.621789 (E_RNA) where: Base-Base interactions energy: -416.165 where: short stacking energy: -157.992 Base-Backbone interact. energy: -0.446 local terms energy: -144.010875 where: bonds (distance) C4'-P energy: -25.743 bonds (distance) P-C4' energy: -23.985 flat angles C4'-P-C4' energy: -26.770 flat angles P-C4'-P energy: -21.700 tors. eta vs tors. theta energy: -45.812 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -517.759478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.759478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.304303 (E_RNA) where: Base-Base interactions energy: -385.567 where: short stacking energy: -142.636 Base-Backbone interact. energy: 3.257 local terms energy: -135.993643 where: bonds (distance) C4'-P energy: -19.247 bonds (distance) P-C4' energy: -20.887 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -41.865 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -522.422146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.422146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.326145 (E_RNA) where: Base-Base interactions energy: -379.763 where: short stacking energy: -136.719 Base-Backbone interact. energy: 0.374 local terms energy: -143.937765 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -27.450 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -39.298 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -492.522519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.522519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.995039 (E_RNA) where: Base-Base interactions energy: -363.142 where: short stacking energy: -132.284 Base-Backbone interact. energy: -0.084 local terms energy: -130.768734 where: bonds (distance) C4'-P energy: -25.272 bonds (distance) P-C4' energy: -18.003 flat angles C4'-P-C4' energy: -27.352 flat angles P-C4'-P energy: -21.161 tors. eta vs tors. theta energy: -38.981 Dist. restrs. and SS energy: 1.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -537.195528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.195528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.768308 (E_RNA) where: Base-Base interactions energy: -397.233 where: short stacking energy: -149.671 Base-Backbone interact. energy: 1.055 local terms energy: -141.590056 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -19.932 flat angles C4'-P-C4' energy: -28.540 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -47.160 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -612.788482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.788482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.889658 (E_RNA) where: Base-Base interactions energy: -449.842 where: short stacking energy: -174.942 Base-Backbone interact. energy: -0.000 local terms energy: -163.047533 where: bonds (distance) C4'-P energy: -26.443 bonds (distance) P-C4' energy: -27.898 flat angles C4'-P-C4' energy: -36.122 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -50.121 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -596.595403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.595403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.696986 (E_RNA) where: Base-Base interactions energy: -430.681 where: short stacking energy: -167.136 Base-Backbone interact. energy: -0.028 local terms energy: -166.021942 where: bonds (distance) C4'-P energy: -28.748 bonds (distance) P-C4' energy: -32.851 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -23.001 tors. eta vs tors. theta energy: -49.602 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -600.105438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.105438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.467295 (E_RNA) where: Base-Base interactions energy: -438.242 where: short stacking energy: -174.523 Base-Backbone interact. energy: -0.001 local terms energy: -162.224909 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -25.481 flat angles C4'-P-C4' energy: -33.763 flat angles P-C4'-P energy: -25.924 tors. eta vs tors. theta energy: -51.432 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -600.912294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.912294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.989887 (E_RNA) where: Base-Base interactions energy: -444.813 where: short stacking energy: -167.234 Base-Backbone interact. energy: -0.004 local terms energy: -156.172600 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -24.598 flat angles C4'-P-C4' energy: -29.734 flat angles P-C4'-P energy: -23.013 tors. eta vs tors. theta energy: -53.242 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -564.429958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.429958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.829204 (E_RNA) where: Base-Base interactions energy: -415.854 where: short stacking energy: -154.853 Base-Backbone interact. energy: -0.501 local terms energy: -152.642002 where: bonds (distance) C4'-P energy: -31.833 bonds (distance) P-C4' energy: -28.328 flat angles C4'-P-C4' energy: -27.113 flat angles P-C4'-P energy: -19.386 tors. eta vs tors. theta energy: -45.983 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.168 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -531.141747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.141747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.538454 (E_RNA) where: Base-Base interactions energy: -389.261 where: short stacking energy: -139.015 Base-Backbone interact. energy: -0.907 local terms energy: -141.370009 where: bonds (distance) C4'-P energy: -21.899 bonds (distance) P-C4' energy: -28.126 flat angles C4'-P-C4' energy: -27.330 flat angles P-C4'-P energy: -21.718 tors. eta vs tors. theta energy: -42.298 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -521.113428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.113428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.848479 (E_RNA) where: Base-Base interactions energy: -384.553 where: short stacking energy: -137.604 Base-Backbone interact. energy: -0.100 local terms energy: -137.195378 where: bonds (distance) C4'-P energy: -22.424 bonds (distance) P-C4' energy: -22.493 flat angles C4'-P-C4' energy: -32.251 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -39.640 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -521.371469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.371469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.724552 (E_RNA) where: Base-Base interactions energy: -383.677 where: short stacking energy: -141.363 Base-Backbone interact. energy: 0.759 local terms energy: -138.806468 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -22.558 flat angles C4'-P-C4' energy: -35.707 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -39.466 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -533.193825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.193825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.934721 (E_RNA) where: Base-Base interactions energy: -404.245 where: short stacking energy: -156.146 Base-Backbone interact. energy: -0.005 local terms energy: -129.684368 where: bonds (distance) C4'-P energy: -15.813 bonds (distance) P-C4' energy: -21.343 flat angles C4'-P-C4' energy: -24.532 flat angles P-C4'-P energy: -20.230 tors. eta vs tors. theta energy: -47.766 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -481.683664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.683664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.744136 (E_RNA) where: Base-Base interactions energy: -351.573 where: short stacking energy: -130.893 Base-Backbone interact. energy: -0.213 local terms energy: -133.958479 where: bonds (distance) C4'-P energy: -19.448 bonds (distance) P-C4' energy: -24.510 flat angles C4'-P-C4' energy: -29.439 flat angles P-C4'-P energy: -20.489 tors. eta vs tors. theta energy: -40.072 Dist. restrs. and SS energy: 4.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -608.028415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.028415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.215512 (E_RNA) where: Base-Base interactions energy: -446.568 where: short stacking energy: -172.828 Base-Backbone interact. energy: -0.002 local terms energy: -161.645259 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -26.755 flat angles C4'-P-C4' energy: -33.562 flat angles P-C4'-P energy: -26.564 tors. eta vs tors. theta energy: -51.577 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -604.147016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.147016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.494864 (E_RNA) where: Base-Base interactions energy: -435.268 where: short stacking energy: -169.628 Base-Backbone interact. energy: -0.238 local terms energy: -168.988446 where: bonds (distance) C4'-P energy: -30.103 bonds (distance) P-C4' energy: -31.001 flat angles C4'-P-C4' energy: -32.570 flat angles P-C4'-P energy: -26.408 tors. eta vs tors. theta energy: -48.906 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -598.405026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.405026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.454691 (E_RNA) where: Base-Base interactions energy: -439.359 where: short stacking energy: -170.385 Base-Backbone interact. energy: -0.009 local terms energy: -160.240427 where: bonds (distance) C4'-P energy: -27.821 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -32.987 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: -50.194 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.153 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -566.603964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.603964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.934674 (E_RNA) where: Base-Base interactions energy: -422.016 where: short stacking energy: -159.595 Base-Backbone interact. energy: -0.267 local terms energy: -145.529853 where: bonds (distance) C4'-P energy: -21.870 bonds (distance) P-C4' energy: -27.201 flat angles C4'-P-C4' energy: -32.100 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -42.718 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.878 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -583.928197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.928197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.243526 (E_RNA) where: Base-Base interactions energy: -427.668 where: short stacking energy: -167.664 Base-Backbone interact. energy: -0.001 local terms energy: -156.574362 where: bonds (distance) C4'-P energy: -26.803 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -29.116 flat angles P-C4'-P energy: -23.451 tors. eta vs tors. theta energy: -48.553 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -527.953069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.953069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.329136 (E_RNA) where: Base-Base interactions energy: -393.733 where: short stacking energy: -144.848 Base-Backbone interact. energy: 4.435 local terms energy: -139.031268 where: bonds (distance) C4'-P energy: -20.550 bonds (distance) P-C4' energy: -25.632 flat angles C4'-P-C4' energy: -28.859 flat angles P-C4'-P energy: -25.132 tors. eta vs tors. theta energy: -38.857 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -506.416246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.416246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.221814 (E_RNA) where: Base-Base interactions energy: -383.899 where: short stacking energy: -144.755 Base-Backbone interact. energy: -0.357 local terms energy: -127.965304 where: bonds (distance) C4'-P energy: -25.190 bonds (distance) P-C4' energy: -14.798 flat angles C4'-P-C4' energy: -25.006 flat angles P-C4'-P energy: -23.446 tors. eta vs tors. theta energy: -39.525 Dist. restrs. and SS energy: 5.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -559.461312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.461312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.620032 (E_RNA) where: Base-Base interactions energy: -417.805 where: short stacking energy: -152.661 Base-Backbone interact. energy: -0.001 local terms energy: -141.813749 where: bonds (distance) C4'-P energy: -22.003 bonds (distance) P-C4' energy: -23.763 flat angles C4'-P-C4' energy: -24.809 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -46.901 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -506.140469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.140469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.709257 (E_RNA) where: Base-Base interactions energy: -371.313 where: short stacking energy: -139.563 Base-Backbone interact. energy: 3.225 local terms energy: -138.622182 where: bonds (distance) C4'-P energy: -25.322 bonds (distance) P-C4' energy: -25.925 flat angles C4'-P-C4' energy: -29.452 flat angles P-C4'-P energy: -18.424 tors. eta vs tors. theta energy: -39.499 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -491.912808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.912808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.195753 (E_RNA) where: Base-Base interactions energy: -384.153 where: short stacking energy: -142.200 Base-Backbone interact. energy: -0.280 local terms energy: -108.762695 where: bonds (distance) C4'-P energy: -10.380 bonds (distance) P-C4' energy: -15.579 flat angles C4'-P-C4' energy: -21.849 flat angles P-C4'-P energy: -21.264 tors. eta vs tors. theta energy: -39.691 Dist. restrs. and SS energy: 1.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -614.739819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.739819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.911631 (E_RNA) where: Base-Base interactions energy: -452.789 where: short stacking energy: -176.673 Base-Backbone interact. energy: -0.002 local terms energy: -162.120841 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -31.965 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -25.112 tors. eta vs tors. theta energy: -52.451 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -604.095090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.095090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.431083 (E_RNA) where: Base-Base interactions energy: -437.784 where: short stacking energy: -174.424 Base-Backbone interact. energy: -0.305 local terms energy: -166.341959 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -32.388 flat angles P-C4'-P energy: -25.802 tors. eta vs tors. theta energy: -51.136 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -597.964318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.964318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.239698 (E_RNA) where: Base-Base interactions energy: -439.527 where: short stacking energy: -170.026 Base-Backbone interact. energy: -0.001 local terms energy: -161.176874 where: bonds (distance) C4'-P energy: -26.509 bonds (distance) P-C4' energy: -27.998 flat angles C4'-P-C4' energy: -34.299 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -50.866 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.466 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -568.442126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.442126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.826904 (E_RNA) where: Base-Base interactions energy: -420.246 where: short stacking energy: -156.940 Base-Backbone interact. energy: -0.359 local terms energy: -148.221998 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -31.481 flat angles C4'-P-C4' energy: -26.407 flat angles P-C4'-P energy: -20.983 tors. eta vs tors. theta energy: -44.948 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -582.973964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.973964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.411015 (E_RNA) where: Base-Base interactions energy: -429.759 where: short stacking energy: -166.250 Base-Backbone interact. energy: -0.001 local terms energy: -153.650952 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -30.031 flat angles C4'-P-C4' energy: -28.356 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -48.193 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -530.500215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.500215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.638109 (E_RNA) where: Base-Base interactions energy: -400.286 where: short stacking energy: -145.273 Base-Backbone interact. energy: 0.205 local terms energy: -130.557733 where: bonds (distance) C4'-P energy: -19.576 bonds (distance) P-C4' energy: -28.239 flat angles C4'-P-C4' energy: -29.107 flat angles P-C4'-P energy: -14.398 tors. eta vs tors. theta energy: -39.239 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -566.117411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.117411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.480728 (E_RNA) where: Base-Base interactions energy: -417.266 where: short stacking energy: -158.920 Base-Backbone interact. energy: -0.001 local terms energy: -149.213488 where: bonds (distance) C4'-P energy: -26.713 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -28.950 flat angles P-C4'-P energy: -16.408 tors. eta vs tors. theta energy: -49.336 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -503.169432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.169432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.712084 (E_RNA) where: Base-Base interactions energy: -370.627 where: short stacking energy: -135.308 Base-Backbone interact. energy: -0.563 local terms energy: -132.522526 where: bonds (distance) C4'-P energy: -18.148 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -26.933 flat angles P-C4'-P energy: -25.367 tors. eta vs tors. theta energy: -37.483 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -512.176589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.176589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.782133 (E_RNA) where: Base-Base interactions energy: -383.841 where: short stacking energy: -136.154 Base-Backbone interact. energy: -1.464 local terms energy: -127.476497 where: bonds (distance) C4'-P energy: -18.243 bonds (distance) P-C4' energy: -19.241 flat angles C4'-P-C4' energy: -26.730 flat angles P-C4'-P energy: -22.077 tors. eta vs tors. theta energy: -41.185 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -489.613241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.613241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.816363 (E_RNA) where: Base-Base interactions energy: -366.618 where: short stacking energy: -134.943 Base-Backbone interact. energy: 2.609 local terms energy: -127.807732 where: bonds (distance) C4'-P energy: -17.731 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -28.731 flat angles P-C4'-P energy: -15.520 tors. eta vs tors. theta energy: -37.883 Dist. restrs. and SS energy: 2.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -613.415941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.415941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.484754 (E_RNA) where: Base-Base interactions energy: -444.871 where: short stacking energy: -172.871 Base-Backbone interact. energy: -0.001 local terms energy: -168.612881 where: bonds (distance) C4'-P energy: -24.556 bonds (distance) P-C4' energy: -33.231 flat angles C4'-P-C4' energy: -30.794 flat angles P-C4'-P energy: -27.124 tors. eta vs tors. theta energy: -52.909 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -601.136703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.136703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.338614 (E_RNA) where: Base-Base interactions energy: -440.030 where: short stacking energy: -169.923 Base-Backbone interact. energy: -0.002 local terms energy: -162.810114 where: bonds (distance) C4'-P energy: -26.749 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -32.805 flat angles P-C4'-P energy: -25.243 tors. eta vs tors. theta energy: -50.962 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.504 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -590.705218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.705218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.098526 (E_RNA) where: Base-Base interactions energy: -430.736 where: short stacking energy: -166.001 Base-Backbone interact. energy: -0.001 local terms energy: -160.361792 where: bonds (distance) C4'-P energy: -22.078 bonds (distance) P-C4' energy: -31.182 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -50.767 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -583.545302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.545302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.190529 (E_RNA) where: Base-Base interactions energy: -425.609 where: short stacking energy: -164.021 Base-Backbone interact. energy: -0.217 local terms energy: -158.365457 where: bonds (distance) C4'-P energy: -30.334 bonds (distance) P-C4' energy: -30.734 flat angles C4'-P-C4' energy: -23.283 flat angles P-C4'-P energy: -26.043 tors. eta vs tors. theta energy: -47.971 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -568.522189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.522189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.910638 (E_RNA) where: Base-Base interactions energy: -409.613 where: short stacking energy: -155.907 Base-Backbone interact. energy: -0.271 local terms energy: -159.026726 where: bonds (distance) C4'-P energy: -29.256 bonds (distance) P-C4' energy: -31.184 flat angles C4'-P-C4' energy: -31.527 flat angles P-C4'-P energy: -22.808 tors. eta vs tors. theta energy: -44.251 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -555.153646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.153646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.726993 (E_RNA) where: Base-Base interactions energy: -407.034 where: short stacking energy: -158.387 Base-Backbone interact. energy: -0.007 local terms energy: -148.685758 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -27.707 flat angles C4'-P-C4' energy: -28.137 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -44.242 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -503.966819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.966819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.855923 (E_RNA) where: Base-Base interactions energy: -367.233 where: short stacking energy: -131.591 Base-Backbone interact. energy: -0.704 local terms energy: -140.918398 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -24.114 flat angles C4'-P-C4' energy: -29.949 flat angles P-C4'-P energy: -18.687 tors. eta vs tors. theta energy: -43.519 Dist. restrs. and SS energy: 4.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -505.096749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.096749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.987816 (E_RNA) where: Base-Base interactions energy: -375.258 where: short stacking energy: -137.115 Base-Backbone interact. energy: 0.864 local terms energy: -133.593549 where: bonds (distance) C4'-P energy: -25.513 bonds (distance) P-C4' energy: -24.534 flat angles C4'-P-C4' energy: -25.186 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -39.729 Dist. restrs. and SS energy: 2.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -514.757121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.757121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.180867 (E_RNA) where: Base-Base interactions energy: -392.248 where: short stacking energy: -148.254 Base-Backbone interact. energy: 1.836 local terms energy: -125.769007 where: bonds (distance) C4'-P energy: -19.049 bonds (distance) P-C4' energy: -20.355 flat angles C4'-P-C4' energy: -28.456 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -38.497 Dist. restrs. and SS energy: 1.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -513.829685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.829685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.316530 (E_RNA) where: Base-Base interactions energy: -389.962 where: short stacking energy: -143.891 Base-Backbone interact. energy: 2.946 local terms energy: -127.300959 where: bonds (distance) C4'-P energy: -25.404 bonds (distance) P-C4' energy: -24.242 flat angles C4'-P-C4' energy: -25.927 flat angles P-C4'-P energy: -14.390 tors. eta vs tors. theta energy: -37.338 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -604.288753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.288753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.870285 (E_RNA) where: Base-Base interactions energy: -434.043 where: short stacking energy: -172.073 Base-Backbone interact. energy: -0.216 local terms energy: -170.610672 where: bonds (distance) C4'-P energy: -28.615 bonds (distance) P-C4' energy: -30.315 flat angles C4'-P-C4' energy: -33.963 flat angles P-C4'-P energy: -26.347 tors. eta vs tors. theta energy: -51.370 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -608.134380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.134380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.211983 (E_RNA) where: Base-Base interactions energy: -441.909 where: short stacking energy: -170.544 Base-Backbone interact. energy: -0.576 local terms energy: -165.727027 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -31.988 flat angles C4'-P-C4' energy: -33.885 flat angles P-C4'-P energy: -25.177 tors. eta vs tors. theta energy: -51.514 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -594.321936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.321936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.360206 (E_RNA) where: Base-Base interactions energy: -436.731 where: short stacking energy: -168.543 Base-Backbone interact. energy: -0.158 local terms energy: -157.471106 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -28.546 flat angles C4'-P-C4' energy: -28.503 flat angles P-C4'-P energy: -28.079 tors. eta vs tors. theta energy: -47.846 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -592.324367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.324367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.980799 (E_RNA) where: Base-Base interactions energy: -436.051 where: short stacking energy: -172.811 Base-Backbone interact. energy: -0.005 local terms energy: -156.924408 where: bonds (distance) C4'-P energy: -21.957 bonds (distance) P-C4' energy: -31.321 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -19.661 tors. eta vs tors. theta energy: -51.651 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -570.374025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.374025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.480092 (E_RNA) where: Base-Base interactions energy: -423.677 where: short stacking energy: -163.685 Base-Backbone interact. energy: -0.577 local terms energy: -146.748923 where: bonds (distance) C4'-P energy: -28.152 bonds (distance) P-C4' energy: -19.486 flat angles C4'-P-C4' energy: -30.104 flat angles P-C4'-P energy: -24.860 tors. eta vs tors. theta energy: -44.148 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.522 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -559.519756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.519756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.919071 (E_RNA) where: Base-Base interactions energy: -424.865 where: short stacking energy: -164.188 Base-Backbone interact. energy: -0.160 local terms energy: -134.893939 where: bonds (distance) C4'-P energy: -18.348 bonds (distance) P-C4' energy: -24.584 flat angles C4'-P-C4' energy: -23.684 flat angles P-C4'-P energy: -20.508 tors. eta vs tors. theta energy: -47.770 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -511.486343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.486343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.228484 (E_RNA) where: Base-Base interactions energy: -390.513 where: short stacking energy: -140.646 Base-Backbone interact. energy: 2.083 local terms energy: -125.798968 where: bonds (distance) C4'-P energy: -22.905 bonds (distance) P-C4' energy: -16.810 flat angles C4'-P-C4' energy: -30.822 flat angles P-C4'-P energy: -17.075 tors. eta vs tors. theta energy: -38.187 Dist. restrs. and SS energy: 2.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -484.451355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.451355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.688626 (E_RNA) where: Base-Base interactions energy: -370.341 where: short stacking energy: -140.390 Base-Backbone interact. energy: 0.475 local terms energy: -116.822465 where: bonds (distance) C4'-P energy: -17.662 bonds (distance) P-C4' energy: -23.048 flat angles C4'-P-C4' energy: -24.811 flat angles P-C4'-P energy: -16.905 tors. eta vs tors. theta energy: -34.397 Dist. restrs. and SS energy: 2.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -490.850049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.850049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.806849 (E_RNA) where: Base-Base interactions energy: -364.742 where: short stacking energy: -135.826 Base-Backbone interact. energy: 0.934 local terms energy: -127.998716 where: bonds (distance) C4'-P energy: -15.972 bonds (distance) P-C4' energy: -29.284 flat angles C4'-P-C4' energy: -26.517 flat angles P-C4'-P energy: -18.007 tors. eta vs tors. theta energy: -38.219 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -500.309987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.309987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.190753 (E_RNA) where: Base-Base interactions energy: -366.089 where: short stacking energy: -130.101 Base-Backbone interact. energy: 2.574 local terms energy: -137.675811 where: bonds (distance) C4'-P energy: -18.186 bonds (distance) P-C4' energy: -31.007 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -18.345 tors. eta vs tors. theta energy: -40.014 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -604.431892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.431892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.729930 (E_RNA) where: Base-Base interactions energy: -442.921 where: short stacking energy: -171.268 Base-Backbone interact. energy: -0.041 local terms energy: -161.767404 where: bonds (distance) C4'-P energy: -25.745 bonds (distance) P-C4' energy: -29.883 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -51.111 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -602.025586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.025586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.472492 (E_RNA) where: Base-Base interactions energy: -432.360 where: short stacking energy: -169.670 Base-Backbone interact. energy: -0.000 local terms energy: -170.112224 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -33.719 flat angles C4'-P-C4' energy: -33.483 flat angles P-C4'-P energy: -24.455 tors. eta vs tors. theta energy: -52.184 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -589.309648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.309648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.505832 (E_RNA) where: Base-Base interactions energy: -434.903 where: short stacking energy: -166.424 Base-Backbone interact. energy: -0.042 local terms energy: -154.561577 where: bonds (distance) C4'-P energy: -22.472 bonds (distance) P-C4' energy: -24.618 flat angles C4'-P-C4' energy: -29.466 flat angles P-C4'-P energy: -26.934 tors. eta vs tors. theta energy: -51.072 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -595.727227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.727227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.747282 (E_RNA) where: Base-Base interactions energy: -428.849 where: short stacking energy: -169.398 Base-Backbone interact. energy: -0.007 local terms energy: -166.890636 where: bonds (distance) C4'-P energy: -27.689 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -33.875 flat angles P-C4'-P energy: -25.419 tors. eta vs tors. theta energy: -50.953 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -564.976526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.976526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.154441 (E_RNA) where: Base-Base interactions energy: -417.923 where: short stacking energy: -158.287 Base-Backbone interact. energy: -0.306 local terms energy: -146.925598 where: bonds (distance) C4'-P energy: -25.729 bonds (distance) P-C4' energy: -22.207 flat angles C4'-P-C4' energy: -30.808 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: -45.786 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -521.927432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.927432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.270626 (E_RNA) where: Base-Base interactions energy: -385.987 where: short stacking energy: -143.355 Base-Backbone interact. energy: 0.526 local terms energy: -139.809609 where: bonds (distance) C4'-P energy: -18.555 bonds (distance) P-C4' energy: -23.853 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -23.835 tors. eta vs tors. theta energy: -41.972 Dist. restrs. and SS energy: 3.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -557.660600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.660600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.843779 (E_RNA) where: Base-Base interactions energy: -419.608 where: short stacking energy: -159.171 Base-Backbone interact. energy: -0.290 local terms energy: -137.945411 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -14.553 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -50.043 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -518.811643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.811643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.618284 (E_RNA) where: Base-Base interactions energy: -389.835 where: short stacking energy: -139.844 Base-Backbone interact. energy: -1.676 local terms energy: -128.107411 where: bonds (distance) C4'-P energy: -15.686 bonds (distance) P-C4' energy: -25.231 flat angles C4'-P-C4' energy: -25.526 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -38.585 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -480.105427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.105427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.067305 (E_RNA) where: Base-Base interactions energy: -355.033 where: short stacking energy: -134.273 Base-Backbone interact. energy: -0.604 local terms energy: -127.430283 where: bonds (distance) C4'-P energy: -20.433 bonds (distance) P-C4' energy: -28.092 flat angles C4'-P-C4' energy: -19.782 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -37.723 Dist. restrs. and SS energy: 2.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -481.089730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.089730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.951366 (E_RNA) where: Base-Base interactions energy: -358.936 where: short stacking energy: -138.373 Base-Backbone interact. energy: -0.635 local terms energy: -122.380192 where: bonds (distance) C4'-P energy: -13.730 bonds (distance) P-C4' energy: -24.794 flat angles C4'-P-C4' energy: -29.585 flat angles P-C4'-P energy: -14.838 tors. eta vs tors. theta energy: -39.434 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -608.706225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.706225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.914682 (E_RNA) where: Base-Base interactions energy: -443.798 where: short stacking energy: -171.021 Base-Backbone interact. energy: -0.000 local terms energy: -165.116150 where: bonds (distance) C4'-P energy: -25.356 bonds (distance) P-C4' energy: -27.673 flat angles C4'-P-C4' energy: -33.957 flat angles P-C4'-P energy: -26.314 tors. eta vs tors. theta energy: -51.816 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -597.008761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.008761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.377799 (E_RNA) where: Base-Base interactions energy: -435.301 where: short stacking energy: -169.073 Base-Backbone interact. energy: -0.001 local terms energy: -163.036840 where: bonds (distance) C4'-P energy: -26.095 bonds (distance) P-C4' energy: -30.368 flat angles C4'-P-C4' energy: -32.629 flat angles P-C4'-P energy: -23.851 tors. eta vs tors. theta energy: -50.093 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.961 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -590.939151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.939151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.201886 (E_RNA) where: Base-Base interactions energy: -430.788 where: short stacking energy: -162.150 Base-Backbone interact. energy: -0.280 local terms energy: -160.878523 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -29.457 flat angles C4'-P-C4' energy: -32.776 flat angles P-C4'-P energy: -22.699 tors. eta vs tors. theta energy: -48.853 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.745 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -587.277022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.277022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.552870 (E_RNA) where: Base-Base interactions energy: -431.833 where: short stacking energy: -166.385 Base-Backbone interact. energy: -0.043 local terms energy: -155.676877 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -28.943 flat angles C4'-P-C4' energy: -29.289 flat angles P-C4'-P energy: -19.382 tors. eta vs tors. theta energy: -51.898 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -571.642236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.642236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.872544 (E_RNA) where: Base-Base interactions energy: -420.559 where: short stacking energy: -163.174 Base-Backbone interact. energy: -0.250 local terms energy: -151.342274 where: bonds (distance) C4'-P energy: -27.263 bonds (distance) P-C4' energy: -22.511 flat angles C4'-P-C4' energy: -33.400 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: -45.018 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -524.279228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.279228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.554234 (E_RNA) where: Base-Base interactions energy: -381.042 where: short stacking energy: -139.126 Base-Backbone interact. energy: -0.598 local terms energy: -142.913791 where: bonds (distance) C4'-P energy: -24.497 bonds (distance) P-C4' energy: -26.438 flat angles C4'-P-C4' energy: -28.681 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -39.530 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -516.505999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.505999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.981975 (E_RNA) where: Base-Base interactions energy: -389.841 where: short stacking energy: -135.640 Base-Backbone interact. energy: 3.888 local terms energy: -131.029933 where: bonds (distance) C4'-P energy: -19.257 bonds (distance) P-C4' energy: -21.014 flat angles C4'-P-C4' energy: -31.113 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -38.435 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -566.450808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.450808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.707937 (E_RNA) where: Base-Base interactions energy: -420.609 where: short stacking energy: -155.094 Base-Backbone interact. energy: -0.212 local terms energy: -145.886813 where: bonds (distance) C4'-P energy: -20.848 bonds (distance) P-C4' energy: -28.623 flat angles C4'-P-C4' energy: -30.705 flat angles P-C4'-P energy: -19.081 tors. eta vs tors. theta energy: -46.630 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -501.650865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.650865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.279256 (E_RNA) where: Base-Base interactions energy: -377.521 where: short stacking energy: -137.437 Base-Backbone interact. energy: -0.235 local terms energy: -128.523276 where: bonds (distance) C4'-P energy: -20.507 bonds (distance) P-C4' energy: -24.016 flat angles C4'-P-C4' energy: -27.145 flat angles P-C4'-P energy: -19.987 tors. eta vs tors. theta energy: -36.868 Dist. restrs. and SS energy: 4.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -504.700047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.700047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.057815 (E_RNA) where: Base-Base interactions energy: -374.628 where: short stacking energy: -140.260 Base-Backbone interact. energy: 0.669 local terms energy: -131.098539 where: bonds (distance) C4'-P energy: -23.266 bonds (distance) P-C4' energy: -28.619 flat angles C4'-P-C4' energy: -25.640 flat angles P-C4'-P energy: -13.588 tors. eta vs tors. theta energy: -39.985 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -611.285986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.285986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.511435 (E_RNA) where: Base-Base interactions energy: -454.798 where: short stacking energy: -175.989 Base-Backbone interact. energy: -0.041 local terms energy: -156.671715 where: bonds (distance) C4'-P energy: -27.193 bonds (distance) P-C4' energy: -28.073 flat angles C4'-P-C4' energy: -31.562 flat angles P-C4'-P energy: -20.521 tors. eta vs tors. theta energy: -49.323 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -600.601962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.601962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.740645 (E_RNA) where: Base-Base interactions energy: -438.992 where: short stacking energy: -169.806 Base-Backbone interact. energy: -0.000 local terms energy: -162.114984 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -25.143 flat angles C4'-P-C4' energy: -35.264 flat angles P-C4'-P energy: -25.806 tors. eta vs tors. theta energy: -49.513 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -595.646044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.646044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.854308 (E_RNA) where: Base-Base interactions energy: -437.144 where: short stacking energy: -173.187 Base-Backbone interact. energy: -0.002 local terms energy: -158.708652 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -27.657 flat angles C4'-P-C4' energy: -33.147 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -50.285 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -575.042627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.042627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.331822 (E_RNA) where: Base-Base interactions energy: -418.743 where: short stacking energy: -161.346 Base-Backbone interact. energy: -0.197 local terms energy: -156.391800 where: bonds (distance) C4'-P energy: -31.046 bonds (distance) P-C4' energy: -30.094 flat angles C4'-P-C4' energy: -25.837 flat angles P-C4'-P energy: -25.840 tors. eta vs tors. theta energy: -43.575 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -582.569419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.569419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.994449 (E_RNA) where: Base-Base interactions energy: -431.449 where: short stacking energy: -170.378 Base-Backbone interact. energy: -0.002 local terms energy: -151.542970 where: bonds (distance) C4'-P energy: -25.066 bonds (distance) P-C4' energy: -23.508 flat angles C4'-P-C4' energy: -28.812 flat angles P-C4'-P energy: -24.655 tors. eta vs tors. theta energy: -49.502 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -532.256702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.256702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.434429 (E_RNA) where: Base-Base interactions energy: -398.556 where: short stacking energy: -147.230 Base-Backbone interact. energy: -0.277 local terms energy: -133.601081 where: bonds (distance) C4'-P energy: -20.543 bonds (distance) P-C4' energy: -21.588 flat angles C4'-P-C4' energy: -28.916 flat angles P-C4'-P energy: -24.063 tors. eta vs tors. theta energy: -38.492 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -503.932854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.932854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.082208 (E_RNA) where: Base-Base interactions energy: -376.796 where: short stacking energy: -135.588 Base-Backbone interact. energy: -0.490 local terms energy: -129.795757 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -21.871 flat angles C4'-P-C4' energy: -25.676 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -38.946 Dist. restrs. and SS energy: 3.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -562.121260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.121260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.685778 (E_RNA) where: Base-Base interactions energy: -421.783 where: short stacking energy: -160.684 Base-Backbone interact. energy: -0.628 local terms energy: -140.275138 where: bonds (distance) C4'-P energy: -20.705 bonds (distance) P-C4' energy: -25.006 flat angles C4'-P-C4' energy: -28.642 flat angles P-C4'-P energy: -16.016 tors. eta vs tors. theta energy: -49.907 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -523.684638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.684638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.340782 (E_RNA) where: Base-Base interactions energy: -382.807 where: short stacking energy: -150.442 Base-Backbone interact. energy: -0.531 local terms energy: -141.003685 where: bonds (distance) C4'-P energy: -32.569 bonds (distance) P-C4' energy: -19.443 flat angles C4'-P-C4' energy: -27.039 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -39.113 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -494.421718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.421718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.179711 (E_RNA) where: Base-Base interactions energy: -372.088 where: short stacking energy: -133.800 Base-Backbone interact. energy: 1.400 local terms energy: -124.491276 where: bonds (distance) C4'-P energy: -22.099 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -15.463 tors. eta vs tors. theta energy: -40.270 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -603.154278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.154278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.731127 (E_RNA) where: Base-Base interactions energy: -448.576 where: short stacking energy: -173.563 Base-Backbone interact. energy: -0.006 local terms energy: -155.149252 where: bonds (distance) C4'-P energy: -21.148 bonds (distance) P-C4' energy: -24.627 flat angles C4'-P-C4' energy: -32.190 flat angles P-C4'-P energy: -25.213 tors. eta vs tors. theta energy: -51.971 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -609.457337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.457337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.675344 (E_RNA) where: Base-Base interactions energy: -440.948 where: short stacking energy: -175.771 Base-Backbone interact. energy: -0.001 local terms energy: -168.725792 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -30.054 flat angles C4'-P-C4' energy: -35.120 flat angles P-C4'-P energy: -26.798 tors. eta vs tors. theta energy: -51.434 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -595.710685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.710685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.841014 (E_RNA) where: Base-Base interactions energy: -439.956 where: short stacking energy: -165.702 Base-Backbone interact. energy: -0.059 local terms energy: -155.825571 where: bonds (distance) C4'-P energy: -28.487 bonds (distance) P-C4' energy: -22.995 flat angles C4'-P-C4' energy: -32.539 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -49.772 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -562.607264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.607264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.952013 (E_RNA) where: Base-Base interactions energy: -419.690 where: short stacking energy: -159.303 Base-Backbone interact. energy: -0.239 local terms energy: -143.154483 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -25.453 flat angles C4'-P-C4' energy: -24.565 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: -43.799 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -575.930301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.930301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.346308 (E_RNA) where: Base-Base interactions energy: -430.908 where: short stacking energy: -166.875 Base-Backbone interact. energy: -0.001 local terms energy: -145.436935 where: bonds (distance) C4'-P energy: -19.039 bonds (distance) P-C4' energy: -25.625 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -22.071 tors. eta vs tors. theta energy: -47.942 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -516.003115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.003115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.335415 (E_RNA) where: Base-Base interactions energy: -389.812 where: short stacking energy: -141.797 Base-Backbone interact. energy: 0.422 local terms energy: -128.945545 where: bonds (distance) C4'-P energy: -19.467 bonds (distance) P-C4' energy: -20.554 flat angles C4'-P-C4' energy: -26.566 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -39.314 Dist. restrs. and SS energy: 2.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -565.203737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.203737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.576893 (E_RNA) where: Base-Base interactions energy: -420.414 where: short stacking energy: -164.180 Base-Backbone interact. energy: -0.003 local terms energy: -145.160133 where: bonds (distance) C4'-P energy: -15.768 bonds (distance) P-C4' energy: -29.815 flat angles C4'-P-C4' energy: -29.350 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -50.794 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -509.246912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.246912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.836929 (E_RNA) where: Base-Base interactions energy: -375.154 where: short stacking energy: -136.997 Base-Backbone interact. energy: -0.843 local terms energy: -133.839966 where: bonds (distance) C4'-P energy: -17.157 bonds (distance) P-C4' energy: -30.503 flat angles C4'-P-C4' energy: -28.953 flat angles P-C4'-P energy: -18.699 tors. eta vs tors. theta energy: -38.528 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -503.073015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.073015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.792890 (E_RNA) where: Base-Base interactions energy: -381.283 where: short stacking energy: -139.023 Base-Backbone interact. energy: -0.590 local terms energy: -123.920210 where: bonds (distance) C4'-P energy: -12.448 bonds (distance) P-C4' energy: -20.245 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -18.857 tors. eta vs tors. theta energy: -41.095 Dist. restrs. and SS energy: 2.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -512.256261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.256261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.723411 (E_RNA) where: Base-Base interactions energy: -386.205 where: short stacking energy: -146.322 Base-Backbone interact. energy: -0.393 local terms energy: -127.126150 where: bonds (distance) C4'-P energy: -17.562 bonds (distance) P-C4' energy: -23.250 flat angles C4'-P-C4' energy: -29.625 flat angles P-C4'-P energy: -16.559 tors. eta vs tors. theta energy: -40.130 Dist. restrs. and SS energy: 1.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -600.253034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.253034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.431152 (E_RNA) where: Base-Base interactions energy: -446.091 where: short stacking energy: -174.638 Base-Backbone interact. energy: -0.000 local terms energy: -154.340104 where: bonds (distance) C4'-P energy: -20.887 bonds (distance) P-C4' energy: -29.748 flat angles C4'-P-C4' energy: -32.084 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -48.573 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -595.127463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.127463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.298300 (E_RNA) where: Base-Base interactions energy: -436.541 where: short stacking energy: -169.167 Base-Backbone interact. energy: -0.003 local terms energy: -158.928511 where: bonds (distance) C4'-P energy: -29.283 bonds (distance) P-C4' energy: -22.527 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -27.309 tors. eta vs tors. theta energy: -47.660 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -602.596928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.596928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.004633 (E_RNA) where: Base-Base interactions energy: -445.119 where: short stacking energy: -174.246 Base-Backbone interact. energy: -0.002 local terms energy: -157.883212 where: bonds (distance) C4'-P energy: -23.331 bonds (distance) P-C4' energy: -27.395 flat angles C4'-P-C4' energy: -33.390 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -52.054 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -593.070289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.070289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.243138 (E_RNA) where: Base-Base interactions energy: -434.032 where: short stacking energy: -172.664 Base-Backbone interact. energy: -0.215 local terms energy: -158.996141 where: bonds (distance) C4'-P energy: -31.514 bonds (distance) P-C4' energy: -25.911 flat angles C4'-P-C4' energy: -27.031 flat angles P-C4'-P energy: -25.893 tors. eta vs tors. theta energy: -48.647 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -554.441492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.441492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.909188 (E_RNA) where: Base-Base interactions energy: -408.614 where: short stacking energy: -155.701 Base-Backbone interact. energy: -0.188 local terms energy: -147.065911 where: bonds (distance) C4'-P energy: -29.657 bonds (distance) P-C4' energy: -25.715 flat angles C4'-P-C4' energy: -30.594 flat angles P-C4'-P energy: -16.446 tors. eta vs tors. theta energy: -44.655 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.958 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -578.565213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.565213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.809822 (E_RNA) where: Base-Base interactions energy: -434.162 where: short stacking energy: -168.763 Base-Backbone interact. energy: -0.006 local terms energy: -144.642210 where: bonds (distance) C4'-P energy: -24.949 bonds (distance) P-C4' energy: -26.753 flat angles C4'-P-C4' energy: -26.623 flat angles P-C4'-P energy: -17.186 tors. eta vs tors. theta energy: -49.132 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -536.905570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.905570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.335327 (E_RNA) where: Base-Base interactions energy: -389.394 where: short stacking energy: -144.101 Base-Backbone interact. energy: 1.317 local terms energy: -149.257903 where: bonds (distance) C4'-P energy: -29.216 bonds (distance) P-C4' energy: -28.082 flat angles C4'-P-C4' energy: -31.864 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -39.949 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -517.351948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.351948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.987472 (E_RNA) where: Base-Base interactions energy: -391.994 where: short stacking energy: -144.245 Base-Backbone interact. energy: 1.258 local terms energy: -127.251973 where: bonds (distance) C4'-P energy: -17.396 bonds (distance) P-C4' energy: -17.518 flat angles C4'-P-C4' energy: -30.064 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -40.537 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -502.862765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.862765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.876803 (E_RNA) where: Base-Base interactions energy: -370.760 where: short stacking energy: -133.230 Base-Backbone interact. energy: -0.370 local terms energy: -133.746756 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -23.845 flat angles C4'-P-C4' energy: -31.425 flat angles P-C4'-P energy: -18.092 tors. eta vs tors. theta energy: -38.840 Dist. restrs. and SS energy: 2.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -487.880889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.880889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.494418 (E_RNA) where: Base-Base interactions energy: -368.225 where: short stacking energy: -137.436 Base-Backbone interact. energy: 0.184 local terms energy: -120.453658 where: bonds (distance) C4'-P energy: -22.412 bonds (distance) P-C4' energy: -15.086 flat angles C4'-P-C4' energy: -26.759 flat angles P-C4'-P energy: -18.441 tors. eta vs tors. theta energy: -37.756 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -603.879168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.879168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.279593 (E_RNA) where: Base-Base interactions energy: -436.813 where: short stacking energy: -170.302 Base-Backbone interact. energy: 0.184 local terms energy: -167.651010 where: bonds (distance) C4'-P energy: -27.907 bonds (distance) P-C4' energy: -29.752 flat angles C4'-P-C4' energy: -32.597 flat angles P-C4'-P energy: -27.376 tors. eta vs tors. theta energy: -50.019 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -587.528995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.528995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.736477 (E_RNA) where: Base-Base interactions energy: -437.006 where: short stacking energy: -168.634 Base-Backbone interact. energy: -0.448 local terms energy: -150.282089 where: bonds (distance) C4'-P energy: -27.921 bonds (distance) P-C4' energy: -21.292 flat angles C4'-P-C4' energy: -30.203 flat angles P-C4'-P energy: -24.381 tors. eta vs tors. theta energy: -46.486 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -593.086001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.086001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.371610 (E_RNA) where: Base-Base interactions energy: -441.007 where: short stacking energy: -173.764 Base-Backbone interact. energy: -0.001 local terms energy: -152.364201 where: bonds (distance) C4'-P energy: -21.515 bonds (distance) P-C4' energy: -24.841 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -25.533 tors. eta vs tors. theta energy: -50.987 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -592.608205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.608205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.770804 (E_RNA) where: Base-Base interactions energy: -442.365 where: short stacking energy: -170.544 Base-Backbone interact. energy: -0.011 local terms energy: -150.394735 where: bonds (distance) C4'-P energy: -24.282 bonds (distance) P-C4' energy: -21.270 flat angles C4'-P-C4' energy: -35.224 flat angles P-C4'-P energy: -19.811 tors. eta vs tors. theta energy: -49.807 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -566.770840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.770840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.953898 (E_RNA) where: Base-Base interactions energy: -421.109 where: short stacking energy: -160.457 Base-Backbone interact. energy: -0.926 local terms energy: -146.534095 where: bonds (distance) C4'-P energy: -25.302 bonds (distance) P-C4' energy: -25.059 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -45.671 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.616 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -575.315189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.315189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.431030 (E_RNA) where: Base-Base interactions energy: -423.458 where: short stacking energy: -165.719 Base-Backbone interact. energy: -0.180 local terms energy: -151.792675 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -25.184 flat angles C4'-P-C4' energy: -25.997 flat angles P-C4'-P energy: -23.957 tors. eta vs tors. theta energy: -50.111 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -515.169420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.169420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.098613 (E_RNA) where: Base-Base interactions energy: -394.249 where: short stacking energy: -139.950 Base-Backbone interact. energy: 0.602 local terms energy: -122.451114 where: bonds (distance) C4'-P energy: -14.764 bonds (distance) P-C4' energy: -27.671 flat angles C4'-P-C4' energy: -25.921 flat angles P-C4'-P energy: -15.284 tors. eta vs tors. theta energy: -38.811 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -513.642085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.642085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.795894 (E_RNA) where: Base-Base interactions energy: -384.698 where: short stacking energy: -137.748 Base-Backbone interact. energy: 6.598 local terms energy: -136.696701 where: bonds (distance) C4'-P energy: -23.563 bonds (distance) P-C4' energy: -22.893 flat angles C4'-P-C4' energy: -28.353 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -38.385 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -494.451450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.451450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.371471 (E_RNA) where: Base-Base interactions energy: -360.167 where: short stacking energy: -127.538 Base-Backbone interact. energy: 0.900 local terms energy: -136.104162 where: bonds (distance) C4'-P energy: -22.576 bonds (distance) P-C4' energy: -24.871 flat angles C4'-P-C4' energy: -30.756 flat angles P-C4'-P energy: -19.306 tors. eta vs tors. theta energy: -38.595 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -481.507294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.507294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.609403 (E_RNA) where: Base-Base interactions energy: -363.178 where: short stacking energy: -130.211 Base-Backbone interact. energy: 1.526 local terms energy: -120.957273 where: bonds (distance) C4'-P energy: -21.829 bonds (distance) P-C4' energy: -15.178 flat angles C4'-P-C4' energy: -27.310 flat angles P-C4'-P energy: -20.733 tors. eta vs tors. theta energy: -35.906 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -605.769547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.769547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.881341 (E_RNA) where: Base-Base interactions energy: -439.935 where: short stacking energy: -172.549 Base-Backbone interact. energy: -0.334 local terms energy: -165.611948 where: bonds (distance) C4'-P energy: -29.591 bonds (distance) P-C4' energy: -31.386 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -24.712 tors. eta vs tors. theta energy: -48.438 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -599.637785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.637785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.020596 (E_RNA) where: Base-Base interactions energy: -438.404 where: short stacking energy: -170.054 Base-Backbone interact. energy: -0.003 local terms energy: -161.613670 where: bonds (distance) C4'-P energy: -32.142 bonds (distance) P-C4' energy: -26.215 flat angles C4'-P-C4' energy: -28.056 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: -49.593 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -585.386032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.386032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.503214 (E_RNA) where: Base-Base interactions energy: -434.491 where: short stacking energy: -168.092 Base-Backbone interact. energy: -0.002 local terms energy: -151.010287 where: bonds (distance) C4'-P energy: -18.213 bonds (distance) P-C4' energy: -26.670 flat angles C4'-P-C4' energy: -35.052 flat angles P-C4'-P energy: -23.435 tors. eta vs tors. theta energy: -47.641 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -583.610000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.610000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.709962 (E_RNA) where: Base-Base interactions energy: -430.052 where: short stacking energy: -162.969 Base-Backbone interact. energy: -0.028 local terms energy: -153.630278 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -31.385 flat angles C4'-P-C4' energy: -29.694 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -49.201 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -558.587940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.587940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.019305 (E_RNA) where: Base-Base interactions energy: -403.132 where: short stacking energy: -152.204 Base-Backbone interact. energy: -0.206 local terms energy: -156.968724 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -27.405 flat angles C4'-P-C4' energy: -31.041 flat angles P-C4'-P energy: -26.436 tors. eta vs tors. theta energy: -46.447 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.287 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -575.757271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.757271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.130267 (E_RNA) where: Base-Base interactions energy: -426.324 where: short stacking energy: -167.280 Base-Backbone interact. energy: 0.365 local terms energy: -150.171095 where: bonds (distance) C4'-P energy: -21.060 bonds (distance) P-C4' energy: -29.181 flat angles C4'-P-C4' energy: -31.285 flat angles P-C4'-P energy: -18.704 tors. eta vs tors. theta energy: -49.940 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -534.793242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.793242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.968430 (E_RNA) where: Base-Base interactions energy: -398.584 where: short stacking energy: -146.005 Base-Backbone interact. energy: 1.184 local terms energy: -137.568200 where: bonds (distance) C4'-P energy: -19.330 bonds (distance) P-C4' energy: -24.283 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -24.913 tors. eta vs tors. theta energy: -38.269 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -493.734422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.734422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.123839 (E_RNA) where: Base-Base interactions energy: -370.568 where: short stacking energy: -133.628 Base-Backbone interact. energy: 0.035 local terms energy: -128.590746 where: bonds (distance) C4'-P energy: -19.847 bonds (distance) P-C4' energy: -18.041 flat angles C4'-P-C4' energy: -27.702 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -38.981 Dist. restrs. and SS energy: 5.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -499.868317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.868317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.973201 (E_RNA) where: Base-Base interactions energy: -361.445 where: short stacking energy: -131.927 Base-Backbone interact. energy: -2.065 local terms energy: -138.463055 where: bonds (distance) C4'-P energy: -23.433 bonds (distance) P-C4' energy: -28.460 flat angles C4'-P-C4' energy: -27.347 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -36.554 Dist. restrs. and SS energy: 2.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -489.139223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.139223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.120915 (E_RNA) where: Base-Base interactions energy: -368.349 where: short stacking energy: -131.233 Base-Backbone interact. energy: 0.524 local terms energy: -122.295887 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -23.801 flat angles C4'-P-C4' energy: -23.376 flat angles P-C4'-P energy: -15.427 tors. eta vs tors. theta energy: -37.133 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -610.285672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.285672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.454800 (E_RNA) where: Base-Base interactions energy: -447.344 where: short stacking energy: -171.771 Base-Backbone interact. energy: -0.002 local terms energy: -163.108258 where: bonds (distance) C4'-P energy: -26.548 bonds (distance) P-C4' energy: -25.593 flat angles C4'-P-C4' energy: -37.206 flat angles P-C4'-P energy: -25.014 tors. eta vs tors. theta energy: -48.748 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -595.817164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.817164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.924490 (E_RNA) where: Base-Base interactions energy: -438.880 where: short stacking energy: -170.480 Base-Backbone interact. energy: -0.044 local terms energy: -157.000561 where: bonds (distance) C4'-P energy: -21.605 bonds (distance) P-C4' energy: -30.865 flat angles C4'-P-C4' energy: -32.322 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -48.897 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -590.620897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.620897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.750145 (E_RNA) where: Base-Base interactions energy: -433.712 where: short stacking energy: -168.890 Base-Backbone interact. energy: -0.004 local terms energy: -157.034145 where: bonds (distance) C4'-P energy: -28.256 bonds (distance) P-C4' energy: -27.257 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -49.774 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -588.952319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.952319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.544614 (E_RNA) where: Base-Base interactions energy: -431.403 where: short stacking energy: -165.094 Base-Backbone interact. energy: -0.001 local terms energy: -158.246123 where: bonds (distance) C4'-P energy: -27.533 bonds (distance) P-C4' energy: -26.604 flat angles C4'-P-C4' energy: -30.419 flat angles P-C4'-P energy: -24.554 tors. eta vs tors. theta energy: -49.136 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -576.563154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.563154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.685424 (E_RNA) where: Base-Base interactions energy: -421.918 where: short stacking energy: -161.844 Base-Backbone interact. energy: -0.002 local terms energy: -154.766066 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -24.545 flat angles C4'-P-C4' energy: -31.813 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -50.295 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -551.108487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.108487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.670125 (E_RNA) where: Base-Base interactions energy: -404.873 where: short stacking energy: -147.962 Base-Backbone interact. energy: -0.928 local terms energy: -145.868214 where: bonds (distance) C4'-P energy: -28.441 bonds (distance) P-C4' energy: -24.989 flat angles C4'-P-C4' energy: -28.244 flat angles P-C4'-P energy: -18.471 tors. eta vs tors. theta energy: -45.724 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -523.005675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.005675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.727650 (E_RNA) where: Base-Base interactions energy: -381.868 where: short stacking energy: -138.120 Base-Backbone interact. energy: 4.131 local terms energy: -145.990553 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -28.522 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -20.066 tors. eta vs tors. theta energy: -40.151 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -519.680195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.680195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.426092 (E_RNA) where: Base-Base interactions energy: -393.023 where: short stacking energy: -139.256 Base-Backbone interact. energy: 3.528 local terms energy: -130.930403 where: bonds (distance) C4'-P energy: -26.207 bonds (distance) P-C4' energy: -24.321 flat angles C4'-P-C4' energy: -25.899 flat angles P-C4'-P energy: -16.225 tors. eta vs tors. theta energy: -38.279 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -491.223000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.223000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.476151 (E_RNA) where: Base-Base interactions energy: -365.205 where: short stacking energy: -141.155 Base-Backbone interact. energy: -0.072 local terms energy: -128.199106 where: bonds (distance) C4'-P energy: -21.507 bonds (distance) P-C4' energy: -24.727 flat angles C4'-P-C4' energy: -26.972 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -37.036 Dist. restrs. and SS energy: 2.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -490.714944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.714944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.805921 (E_RNA) where: Base-Base interactions energy: -366.107 where: short stacking energy: -129.263 Base-Backbone interact. energy: -0.605 local terms energy: -127.093385 where: bonds (distance) C4'-P energy: -19.623 bonds (distance) P-C4' energy: -23.523 flat angles C4'-P-C4' energy: -27.813 flat angles P-C4'-P energy: -20.198 tors. eta vs tors. theta energy: -35.936 Dist. restrs. and SS energy: 3.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -609.045438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.045438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.220121 (E_RNA) where: Base-Base interactions energy: -448.937 where: short stacking energy: -173.266 Base-Backbone interact. energy: -0.001 local terms energy: -160.282022 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -29.155 flat angles C4'-P-C4' energy: -32.843 flat angles P-C4'-P energy: -25.731 tors. eta vs tors. theta energy: -49.950 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -603.224277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.224277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.386734 (E_RNA) where: Base-Base interactions energy: -441.535 where: short stacking energy: -171.966 Base-Backbone interact. energy: -0.002 local terms energy: -161.850083 where: bonds (distance) C4'-P energy: -31.676 bonds (distance) P-C4' energy: -24.185 flat angles C4'-P-C4' energy: -31.895 flat angles P-C4'-P energy: -24.637 tors. eta vs tors. theta energy: -49.457 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -592.038527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.038527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.235544 (E_RNA) where: Base-Base interactions energy: -433.248 where: short stacking energy: -160.589 Base-Backbone interact. energy: -0.001 local terms energy: -158.986180 where: bonds (distance) C4'-P energy: -19.917 bonds (distance) P-C4' energy: -33.433 flat angles C4'-P-C4' energy: -34.495 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -49.642 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -586.664735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.664735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.012093 (E_RNA) where: Base-Base interactions energy: -430.799 where: short stacking energy: -166.679 Base-Backbone interact. energy: -0.023 local terms energy: -156.190106 where: bonds (distance) C4'-P energy: -27.798 bonds (distance) P-C4' energy: -33.606 flat angles C4'-P-C4' energy: -29.999 flat angles P-C4'-P energy: -16.816 tors. eta vs tors. theta energy: -47.972 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -586.403338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.403338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.764070 (E_RNA) where: Base-Base interactions energy: -426.603 where: short stacking energy: -167.868 Base-Backbone interact. energy: -0.003 local terms energy: -160.158147 where: bonds (distance) C4'-P energy: -20.551 bonds (distance) P-C4' energy: -33.392 flat angles C4'-P-C4' energy: -33.142 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -49.654 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -546.715807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.715807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.806940 (E_RNA) where: Base-Base interactions energy: -406.483 where: short stacking energy: -154.390 Base-Backbone interact. energy: -0.620 local terms energy: -139.703763 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -23.554 flat angles C4'-P-C4' energy: -26.118 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -44.289 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -519.328662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.328662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.168905 (E_RNA) where: Base-Base interactions energy: -394.695 where: short stacking energy: -139.507 Base-Backbone interact. energy: -0.310 local terms energy: -125.164443 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -19.653 flat angles C4'-P-C4' energy: -26.101 flat angles P-C4'-P energy: -17.897 tors. eta vs tors. theta energy: -37.224 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -496.411460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.411460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.560749 (E_RNA) where: Base-Base interactions energy: -378.666 where: short stacking energy: -143.159 Base-Backbone interact. energy: -0.327 local terms energy: -119.567773 where: bonds (distance) C4'-P energy: -17.599 bonds (distance) P-C4' energy: -22.087 flat angles C4'-P-C4' energy: -21.998 flat angles P-C4'-P energy: -21.238 tors. eta vs tors. theta energy: -36.646 Dist. restrs. and SS energy: 2.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -507.525591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.525591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.934788 (E_RNA) where: Base-Base interactions energy: -392.750 where: short stacking energy: -140.665 Base-Backbone interact. energy: -0.260 local terms energy: -114.925222 where: bonds (distance) C4'-P energy: -14.017 bonds (distance) P-C4' energy: -14.285 flat angles C4'-P-C4' energy: -29.506 flat angles P-C4'-P energy: -18.833 tors. eta vs tors. theta energy: -38.283 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -500.302758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.302758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.799968 (E_RNA) where: Base-Base interactions energy: -381.253 where: short stacking energy: -137.304 Base-Backbone interact. energy: -0.524 local terms energy: -119.022776 where: bonds (distance) C4'-P energy: -15.899 bonds (distance) P-C4' energy: -20.445 flat angles C4'-P-C4' energy: -29.548 flat angles P-C4'-P energy: -13.960 tors. eta vs tors. theta energy: -39.171 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -610.619264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.619264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.829682 (E_RNA) where: Base-Base interactions energy: -443.853 where: short stacking energy: -172.501 Base-Backbone interact. energy: -0.412 local terms energy: -166.564297 where: bonds (distance) C4'-P energy: -29.466 bonds (distance) P-C4' energy: -31.072 flat angles C4'-P-C4' energy: -32.880 flat angles P-C4'-P energy: -24.187 tors. eta vs tors. theta energy: -48.959 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -602.492290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.492290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.770947 (E_RNA) where: Base-Base interactions energy: -443.427 where: short stacking energy: -172.073 Base-Backbone interact. energy: -0.001 local terms energy: -159.343610 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -32.985 flat angles P-C4'-P energy: -21.323 tors. eta vs tors. theta energy: -50.888 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -600.438701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.438701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.526330 (E_RNA) where: Base-Base interactions energy: -438.867 where: short stacking energy: -167.543 Base-Backbone interact. energy: -0.000 local terms energy: -161.658682 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -30.180 flat angles C4'-P-C4' energy: -34.029 flat angles P-C4'-P energy: -20.955 tors. eta vs tors. theta energy: -51.203 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -590.266737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.266737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.656415 (E_RNA) where: Base-Base interactions energy: -439.025 where: short stacking energy: -168.036 Base-Backbone interact. energy: -0.002 local terms energy: -151.629998 where: bonds (distance) C4'-P energy: -22.241 bonds (distance) P-C4' energy: -22.406 flat angles C4'-P-C4' energy: -30.305 flat angles P-C4'-P energy: -26.293 tors. eta vs tors. theta energy: -50.384 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -566.206438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.206438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.401928 (E_RNA) where: Base-Base interactions energy: -422.566 where: short stacking energy: -161.349 Base-Backbone interact. energy: -2.054 local terms energy: -142.534313 where: bonds (distance) C4'-P energy: -24.518 bonds (distance) P-C4' energy: -21.908 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -43.538 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.753 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -580.111427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.111427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.346044 (E_RNA) where: Base-Base interactions energy: -420.900 where: short stacking energy: -163.710 Base-Backbone interact. energy: 0.071 local terms energy: -159.516839 where: bonds (distance) C4'-P energy: -27.275 bonds (distance) P-C4' energy: -26.313 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -24.653 tors. eta vs tors. theta energy: -49.581 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -511.030070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.030070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.830796 (E_RNA) where: Base-Base interactions energy: -375.353 where: short stacking energy: -135.625 Base-Backbone interact. energy: 0.063 local terms energy: -139.540866 where: bonds (distance) C4'-P energy: -22.590 bonds (distance) P-C4' energy: -27.816 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -19.359 tors. eta vs tors. theta energy: -38.044 Dist. restrs. and SS energy: 3.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -507.937142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.937142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.361037 (E_RNA) where: Base-Base interactions energy: -379.615 where: short stacking energy: -147.113 Base-Backbone interact. energy: 0.708 local terms energy: -131.453802 where: bonds (distance) C4'-P energy: -17.595 bonds (distance) P-C4' energy: -23.698 flat angles C4'-P-C4' energy: -28.354 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -39.125 Dist. restrs. and SS energy: 2.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -488.631076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.631076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.897723 (E_RNA) where: Base-Base interactions energy: -368.112 where: short stacking energy: -132.524 Base-Backbone interact. energy: -0.649 local terms energy: -121.136562 where: bonds (distance) C4'-P energy: -16.627 bonds (distance) P-C4' energy: -23.351 flat angles C4'-P-C4' energy: -20.255 flat angles P-C4'-P energy: -17.880 tors. eta vs tors. theta energy: -43.023 Dist. restrs. and SS energy: 1.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -502.012215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.012215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.325740 (E_RNA) where: Base-Base interactions energy: -383.739 where: short stacking energy: -142.509 Base-Backbone interact. energy: 5.487 local terms energy: -124.073389 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -17.543 flat angles C4'-P-C4' energy: -26.404 flat angles P-C4'-P energy: -18.887 tors. eta vs tors. theta energy: -39.062 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -601.370757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.370757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.493116 (E_RNA) where: Base-Base interactions energy: -440.477 where: short stacking energy: -165.643 Base-Backbone interact. energy: -0.003 local terms energy: -161.012763 where: bonds (distance) C4'-P energy: -27.244 bonds (distance) P-C4' energy: -32.136 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: -49.153 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -598.159048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.159048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.214485 (E_RNA) where: Base-Base interactions energy: -440.062 where: short stacking energy: -169.331 Base-Backbone interact. energy: -0.002 local terms energy: -158.150054 where: bonds (distance) C4'-P energy: -27.757 bonds (distance) P-C4' energy: -27.103 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -23.185 tors. eta vs tors. theta energy: -50.958 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -595.158678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.158678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.586319 (E_RNA) where: Base-Base interactions energy: -436.440 where: short stacking energy: -170.004 Base-Backbone interact. energy: -0.003 local terms energy: -159.143203 where: bonds (distance) C4'-P energy: -26.883 bonds (distance) P-C4' energy: -28.549 flat angles C4'-P-C4' energy: -30.020 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: -49.128 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -584.019151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.019151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.095314 (E_RNA) where: Base-Base interactions energy: -431.920 where: short stacking energy: -170.458 Base-Backbone interact. energy: -0.026 local terms energy: -152.149040 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -29.694 flat angles C4'-P-C4' energy: -27.361 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -48.618 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -557.590601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.590601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.812616 (E_RNA) where: Base-Base interactions energy: -415.170 where: short stacking energy: -155.666 Base-Backbone interact. energy: -0.403 local terms energy: -142.239822 where: bonds (distance) C4'-P energy: -22.193 bonds (distance) P-C4' energy: -27.029 flat angles C4'-P-C4' energy: -28.456 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -43.010 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -577.501068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.501068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.782490 (E_RNA) where: Base-Base interactions energy: -422.266 where: short stacking energy: -158.616 Base-Backbone interact. energy: -0.292 local terms energy: -155.271570 where: bonds (distance) C4'-P energy: -29.189 bonds (distance) P-C4' energy: -25.539 flat angles C4'-P-C4' energy: -31.101 flat angles P-C4'-P energy: -21.213 tors. eta vs tors. theta energy: -48.230 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -525.155196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.155196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.648966 (E_RNA) where: Base-Base interactions energy: -394.904 where: short stacking energy: -143.749 Base-Backbone interact. energy: 0.299 local terms energy: -131.043306 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -23.707 flat angles C4'-P-C4' energy: -24.546 flat angles P-C4'-P energy: -18.071 tors. eta vs tors. theta energy: -40.688 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -512.025921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.025921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.011397 (E_RNA) where: Base-Base interactions energy: -382.550 where: short stacking energy: -140.895 Base-Backbone interact. energy: -0.779 local terms energy: -131.682463 where: bonds (distance) C4'-P energy: -25.586 bonds (distance) P-C4' energy: -15.995 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -20.617 tors. eta vs tors. theta energy: -38.043 Dist. restrs. and SS energy: 2.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -502.951518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.951518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.603218 (E_RNA) where: Base-Base interactions energy: -363.565 where: short stacking energy: -135.123 Base-Backbone interact. energy: -1.579 local terms energy: -143.459895 where: bonds (distance) C4'-P energy: -29.355 bonds (distance) P-C4' energy: -26.864 flat angles C4'-P-C4' energy: -27.760 flat angles P-C4'-P energy: -20.959 tors. eta vs tors. theta energy: -38.522 Dist. restrs. and SS energy: 5.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -478.335759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.335759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.942612 (E_RNA) where: Base-Base interactions energy: -362.459 where: short stacking energy: -137.346 Base-Backbone interact. energy: -0.583 local terms energy: -116.900443 where: bonds (distance) C4'-P energy: -15.012 bonds (distance) P-C4' energy: -18.611 flat angles C4'-P-C4' energy: -24.776 flat angles P-C4'-P energy: -19.006 tors. eta vs tors. theta energy: -39.496 Dist. restrs. and SS energy: 1.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -605.620348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.620348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.880039 (E_RNA) where: Base-Base interactions energy: -446.709 where: short stacking energy: -170.835 Base-Backbone interact. energy: -0.004 local terms energy: -159.167024 where: bonds (distance) C4'-P energy: -20.715 bonds (distance) P-C4' energy: -27.819 flat angles C4'-P-C4' energy: -31.725 flat angles P-C4'-P energy: -26.538 tors. eta vs tors. theta energy: -52.370 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -600.307957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.307957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.344760 (E_RNA) where: Base-Base interactions energy: -442.184 where: short stacking energy: -169.880 Base-Backbone interact. energy: -0.126 local terms energy: -158.211950 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -25.396 flat angles C4'-P-C4' energy: -33.524 flat angles P-C4'-P energy: -23.103 tors. eta vs tors. theta energy: -52.003 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -595.817344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.817344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.990155 (E_RNA) where: Base-Base interactions energy: -428.291 where: short stacking energy: -164.638 Base-Backbone interact. energy: -0.000 local terms energy: -167.699004 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -33.446 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -25.506 tors. eta vs tors. theta energy: -51.534 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -592.864472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.864472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.524211 (E_RNA) where: Base-Base interactions energy: -434.497 where: short stacking energy: -171.056 Base-Backbone interact. energy: -0.010 local terms energy: -159.017312 where: bonds (distance) C4'-P energy: -28.963 bonds (distance) P-C4' energy: -24.659 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -24.119 tors. eta vs tors. theta energy: -50.434 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -578.542066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.542066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.902727 (E_RNA) where: Base-Base interactions energy: -428.743 where: short stacking energy: -160.924 Base-Backbone interact. energy: -0.002 local terms energy: -150.619158 where: bonds (distance) C4'-P energy: -22.445 bonds (distance) P-C4' energy: -30.515 flat angles C4'-P-C4' energy: -27.731 flat angles P-C4'-P energy: -24.163 tors. eta vs tors. theta energy: -45.765 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -565.313097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.313097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.933285 (E_RNA) where: Base-Base interactions energy: -412.610 where: short stacking energy: -157.598 Base-Backbone interact. energy: -0.468 local terms energy: -152.856093 where: bonds (distance) C4'-P energy: -25.392 bonds (distance) P-C4' energy: -29.501 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -21.332 tors. eta vs tors. theta energy: -45.652 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -510.548559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.548559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.116113 (E_RNA) where: Base-Base interactions energy: -375.362 where: short stacking energy: -138.419 Base-Backbone interact. energy: -0.229 local terms energy: -135.525448 where: bonds (distance) C4'-P energy: -20.622 bonds (distance) P-C4' energy: -28.558 flat angles C4'-P-C4' energy: -29.588 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -35.289 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -509.395854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.395854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.327918 (E_RNA) where: Base-Base interactions energy: -383.375 where: short stacking energy: -150.040 Base-Backbone interact. energy: 0.184 local terms energy: -127.137522 where: bonds (distance) C4'-P energy: -21.963 bonds (distance) P-C4' energy: -23.570 flat angles C4'-P-C4' energy: -27.953 flat angles P-C4'-P energy: -17.195 tors. eta vs tors. theta energy: -36.456 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -487.583947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.583947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.965856 (E_RNA) where: Base-Base interactions energy: -360.906 where: short stacking energy: -146.431 Base-Backbone interact. energy: -0.501 local terms energy: -128.558825 where: bonds (distance) C4'-P energy: -28.710 bonds (distance) P-C4' energy: -16.863 flat angles C4'-P-C4' energy: -27.778 flat angles P-C4'-P energy: -15.983 tors. eta vs tors. theta energy: -39.225 Dist. restrs. and SS energy: 2.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -477.850974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.850974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.489648 (E_RNA) where: Base-Base interactions energy: -346.639 where: short stacking energy: -124.487 Base-Backbone interact. energy: -1.404 local terms energy: -133.446769 where: bonds (distance) C4'-P energy: -26.669 bonds (distance) P-C4' energy: -20.699 flat angles C4'-P-C4' energy: -29.435 flat angles P-C4'-P energy: -19.601 tors. eta vs tors. theta energy: -37.043 Dist. restrs. and SS energy: 3.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -606.383966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.383966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.660079 (E_RNA) where: Base-Base interactions energy: -445.882 where: short stacking energy: -172.890 Base-Backbone interact. energy: -0.001 local terms energy: -160.776224 where: bonds (distance) C4'-P energy: -25.993 bonds (distance) P-C4' energy: -26.434 flat angles C4'-P-C4' energy: -34.232 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -49.970 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -602.796629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.796629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.977446 (E_RNA) where: Base-Base interactions energy: -438.784 where: short stacking energy: -163.983 Base-Backbone interact. energy: -0.007 local terms energy: -164.186366 where: bonds (distance) C4'-P energy: -31.293 bonds (distance) P-C4' energy: -29.373 flat angles C4'-P-C4' energy: -31.709 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: -51.179 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -589.776667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.776667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.327216 (E_RNA) where: Base-Base interactions energy: -434.200 where: short stacking energy: -170.530 Base-Backbone interact. energy: -0.004 local terms energy: -156.644199 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -23.665 flat angles C4'-P-C4' energy: -32.532 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: -51.608 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.521 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -590.182501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.182501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.462638 (E_RNA) where: Base-Base interactions energy: -430.144 where: short stacking energy: -163.579 Base-Backbone interact. energy: -0.575 local terms energy: -159.743903 where: bonds (distance) C4'-P energy: -25.683 bonds (distance) P-C4' energy: -30.855 flat angles C4'-P-C4' energy: -31.949 flat angles P-C4'-P energy: -23.688 tors. eta vs tors. theta energy: -47.569 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -579.014221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.014221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.507896 (E_RNA) where: Base-Base interactions energy: -421.819 where: short stacking energy: -161.839 Base-Backbone interact. energy: -0.001 local terms energy: -157.687554 where: bonds (distance) C4'-P energy: -23.989 bonds (distance) P-C4' energy: -30.630 flat angles C4'-P-C4' energy: -33.342 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -47.573 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -526.498616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.498616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.849582 (E_RNA) where: Base-Base interactions energy: -406.671 where: short stacking energy: -149.272 Base-Backbone interact. energy: -0.475 local terms energy: -119.703049 where: bonds (distance) C4'-P energy: -16.101 bonds (distance) P-C4' energy: -16.256 flat angles C4'-P-C4' energy: -27.934 flat angles P-C4'-P energy: -25.128 tors. eta vs tors. theta energy: -34.283 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -543.467228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.467228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.854059 (E_RNA) where: Base-Base interactions energy: -408.016 where: short stacking energy: -154.788 Base-Backbone interact. energy: -0.701 local terms energy: -137.126430 where: bonds (distance) C4'-P energy: -28.173 bonds (distance) P-C4' energy: -19.277 flat angles C4'-P-C4' energy: -28.571 flat angles P-C4'-P energy: -17.481 tors. eta vs tors. theta energy: -43.623 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.989 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -503.777415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.777415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.912265 (E_RNA) where: Base-Base interactions energy: -371.942 where: short stacking energy: -142.432 Base-Backbone interact. energy: -0.007 local terms energy: -134.963364 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -20.377 flat angles C4'-P-C4' energy: -28.563 flat angles P-C4'-P energy: -22.593 tors. eta vs tors. theta energy: -38.442 Dist. restrs. and SS energy: 3.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -501.783169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.783169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.984552 (E_RNA) where: Base-Base interactions energy: -374.993 where: short stacking energy: -140.999 Base-Backbone interact. energy: 1.697 local terms energy: -130.688147 where: bonds (distance) C4'-P energy: -21.030 bonds (distance) P-C4' energy: -25.737 flat angles C4'-P-C4' energy: -27.636 flat angles P-C4'-P energy: -18.206 tors. eta vs tors. theta energy: -38.080 Dist. restrs. and SS energy: 2.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -453.492005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.492005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.687854 (E_RNA) where: Base-Base interactions energy: -328.251 where: short stacking energy: -126.224 Base-Backbone interact. energy: -0.060 local terms energy: -127.376688 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -20.977 flat angles C4'-P-C4' energy: -22.916 flat angles P-C4'-P energy: -21.690 tors. eta vs tors. theta energy: -38.627 Dist. restrs. and SS energy: 2.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -613.660477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.660477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.853193 (E_RNA) where: Base-Base interactions energy: -443.102 where: short stacking energy: -174.587 Base-Backbone interact. energy: -0.001 local terms energy: -170.750687 where: bonds (distance) C4'-P energy: -30.462 bonds (distance) P-C4' energy: -32.284 flat angles C4'-P-C4' energy: -30.697 flat angles P-C4'-P energy: -26.189 tors. eta vs tors. theta energy: -51.119 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -602.986962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.986962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.348772 (E_RNA) where: Base-Base interactions energy: -436.069 where: short stacking energy: -168.882 Base-Backbone interact. energy: -0.001 local terms energy: -167.355571 where: bonds (distance) C4'-P energy: -28.777 bonds (distance) P-C4' energy: -28.083 flat angles C4'-P-C4' energy: -32.934 flat angles P-C4'-P energy: -26.820 tors. eta vs tors. theta energy: -50.743 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -589.121620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.121620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.241506 (E_RNA) where: Base-Base interactions energy: -437.675 where: short stacking energy: -163.450 Base-Backbone interact. energy: -0.000 local terms energy: -151.566157 where: bonds (distance) C4'-P energy: -20.277 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -33.374 flat angles P-C4'-P energy: -25.100 tors. eta vs tors. theta energy: -47.706 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -589.373795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.373795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.518111 (E_RNA) where: Base-Base interactions energy: -427.716 where: short stacking energy: -163.716 Base-Backbone interact. energy: -0.003 local terms energy: -161.799273 where: bonds (distance) C4'-P energy: -27.757 bonds (distance) P-C4' energy: -23.787 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -28.741 tors. eta vs tors. theta energy: -49.206 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -585.913690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.913690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.483910 (E_RNA) where: Base-Base interactions energy: -429.632 where: short stacking energy: -165.701 Base-Backbone interact. energy: -0.003 local terms energy: -156.849071 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -25.792 flat angles C4'-P-C4' energy: -35.083 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -48.233 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -519.381763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.381763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.118954 (E_RNA) where: Base-Base interactions energy: -394.715 where: short stacking energy: -150.208 Base-Backbone interact. energy: 1.455 local terms energy: -126.858794 where: bonds (distance) C4'-P energy: -23.827 bonds (distance) P-C4' energy: -22.306 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -13.211 tors. eta vs tors. theta energy: -38.147 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -547.446330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.446330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.691458 (E_RNA) where: Base-Base interactions energy: -406.247 where: short stacking energy: -157.251 Base-Backbone interact. energy: -0.803 local terms energy: -140.641546 where: bonds (distance) C4'-P energy: -14.571 bonds (distance) P-C4' energy: -30.918 flat angles C4'-P-C4' energy: -31.646 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -41.945 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -508.501934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.501934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.512707 (E_RNA) where: Base-Base interactions energy: -379.226 where: short stacking energy: -142.465 Base-Backbone interact. energy: 3.195 local terms energy: -133.481445 where: bonds (distance) C4'-P energy: -20.779 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -30.683 flat angles P-C4'-P energy: -17.875 tors. eta vs tors. theta energy: -38.701 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -487.121881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.121881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.980329 (E_RNA) where: Base-Base interactions energy: -364.800 where: short stacking energy: -139.939 Base-Backbone interact. energy: 0.192 local terms energy: -124.372014 where: bonds (distance) C4'-P energy: -18.745 bonds (distance) P-C4' energy: -26.629 flat angles C4'-P-C4' energy: -23.789 flat angles P-C4'-P energy: -15.529 tors. eta vs tors. theta energy: -39.681 Dist. restrs. and SS energy: 1.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -443.741244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.741244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.972167 (E_RNA) where: Base-Base interactions energy: -321.707 where: short stacking energy: -118.200 Base-Backbone interact. energy: 1.792 local terms energy: -128.058078 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -25.946 flat angles C4'-P-C4' energy: -21.018 flat angles P-C4'-P energy: -20.972 tors. eta vs tors. theta energy: -34.976 Dist. restrs. and SS energy: 4.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -610.342908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.342908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.577385 (E_RNA) where: Base-Base interactions energy: -449.481 where: short stacking energy: -175.801 Base-Backbone interact. energy: -0.000 local terms energy: -161.096341 where: bonds (distance) C4'-P energy: -26.025 bonds (distance) P-C4' energy: -29.838 flat angles C4'-P-C4' energy: -29.587 flat angles P-C4'-P energy: -24.930 tors. eta vs tors. theta energy: -50.716 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -601.399916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.399916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.989648 (E_RNA) where: Base-Base interactions energy: -439.314 where: short stacking energy: -171.774 Base-Backbone interact. energy: -0.001 local terms energy: -162.674287 where: bonds (distance) C4'-P energy: -26.623 bonds (distance) P-C4' energy: -28.304 flat angles C4'-P-C4' energy: -28.374 flat angles P-C4'-P energy: -27.883 tors. eta vs tors. theta energy: -51.490 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -582.543456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.543456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.779015 (E_RNA) where: Base-Base interactions energy: -429.092 where: short stacking energy: -166.613 Base-Backbone interact. energy: -0.001 local terms energy: -153.686134 where: bonds (distance) C4'-P energy: -22.848 bonds (distance) P-C4' energy: -30.563 flat angles C4'-P-C4' energy: -28.670 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -49.602 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -581.667429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.667429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.299635 (E_RNA) where: Base-Base interactions energy: -427.049 where: short stacking energy: -164.493 Base-Backbone interact. energy: -0.001 local terms energy: -155.249673 where: bonds (distance) C4'-P energy: -31.320 bonds (distance) P-C4' energy: -22.615 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -20.075 tors. eta vs tors. theta energy: -50.069 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -578.066872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.066872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.323893 (E_RNA) where: Base-Base interactions energy: -429.801 where: short stacking energy: -163.292 Base-Backbone interact. energy: -0.004 local terms energy: -148.860302 where: bonds (distance) C4'-P energy: -18.506 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -47.280 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -556.400629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.400629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.558297 (E_RNA) where: Base-Base interactions energy: -411.350 where: short stacking energy: -156.494 Base-Backbone interact. energy: -0.494 local terms energy: -144.713995 where: bonds (distance) C4'-P energy: -17.954 bonds (distance) P-C4' energy: -30.398 flat angles C4'-P-C4' energy: -29.153 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -42.855 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -522.288478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.288478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.861399 (E_RNA) where: Base-Base interactions energy: -389.508 where: short stacking energy: -145.662 Base-Backbone interact. energy: 2.039 local terms energy: -135.392194 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -20.285 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -40.347 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -487.400947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.400947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.796770 (E_RNA) where: Base-Base interactions energy: -345.991 where: short stacking energy: -133.161 Base-Backbone interact. energy: -0.430 local terms energy: -145.375135 where: bonds (distance) C4'-P energy: -28.017 bonds (distance) P-C4' energy: -26.628 flat angles C4'-P-C4' energy: -29.475 flat angles P-C4'-P energy: -22.238 tors. eta vs tors. theta energy: -39.017 Dist. restrs. and SS energy: 4.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -496.884261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.884261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.235909 (E_RNA) where: Base-Base interactions energy: -357.663 where: short stacking energy: -137.845 Base-Backbone interact. energy: 0.145 local terms energy: -140.717624 where: bonds (distance) C4'-P energy: -25.627 bonds (distance) P-C4' energy: -26.499 flat angles C4'-P-C4' energy: -29.955 flat angles P-C4'-P energy: -18.603 tors. eta vs tors. theta energy: -40.034 Dist. restrs. and SS energy: 1.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -458.103956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.103956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.096576 (E_RNA) where: Base-Base interactions energy: -344.414 where: short stacking energy: -122.579 Base-Backbone interact. energy: -0.322 local terms energy: -115.360485 where: bonds (distance) C4'-P energy: -21.402 bonds (distance) P-C4' energy: -29.907 flat angles C4'-P-C4' energy: -22.106 flat angles P-C4'-P energy: -9.752 tors. eta vs tors. theta energy: -32.194 Dist. restrs. and SS energy: 1.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -606.861450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.861450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.905081 (E_RNA) where: Base-Base interactions energy: -441.662 where: short stacking energy: -169.140 Base-Backbone interact. energy: -0.001 local terms energy: -165.727004 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -31.645 flat angles C4'-P-C4' energy: -34.753 flat angles P-C4'-P energy: -24.285 tors. eta vs tors. theta energy: -48.007 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.485 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -603.172769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.172769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.509443 (E_RNA) where: Base-Base interactions energy: -434.033 where: short stacking energy: -171.220 Base-Backbone interact. energy: -0.003 local terms energy: -169.473683 where: bonds (distance) C4'-P energy: -29.444 bonds (distance) P-C4' energy: -26.341 flat angles C4'-P-C4' energy: -34.931 flat angles P-C4'-P energy: -28.673 tors. eta vs tors. theta energy: -50.084 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -588.369046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.369046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.521996 (E_RNA) where: Base-Base interactions energy: -435.656 where: short stacking energy: -169.926 Base-Backbone interact. energy: -0.001 local terms energy: -152.864913 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -25.653 flat angles C4'-P-C4' energy: -29.221 flat angles P-C4'-P energy: -23.691 tors. eta vs tors. theta energy: -49.746 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -586.742192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.742192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.189572 (E_RNA) where: Base-Base interactions energy: -439.908 where: short stacking energy: -170.231 Base-Backbone interact. energy: -0.122 local terms energy: -147.159658 where: bonds (distance) C4'-P energy: -23.934 bonds (distance) P-C4' energy: -24.262 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -18.889 tors. eta vs tors. theta energy: -49.659 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -572.396177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.396177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.010521 (E_RNA) where: Base-Base interactions energy: -421.519 where: short stacking energy: -162.135 Base-Backbone interact. energy: -0.242 local terms energy: -152.276657 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -26.479 flat angles C4'-P-C4' energy: -28.162 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: -49.445 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.027 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -562.857680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.857680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.179981 (E_RNA) where: Base-Base interactions energy: -419.468 where: short stacking energy: -158.241 Base-Backbone interact. energy: -0.415 local terms energy: -144.621632 where: bonds (distance) C4'-P energy: -28.236 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -30.402 flat angles P-C4'-P energy: -13.173 tors. eta vs tors. theta energy: -46.207 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.324 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -512.552399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.552399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.138109 (E_RNA) where: Base-Base interactions energy: -372.599 where: short stacking energy: -140.052 Base-Backbone interact. energy: -0.400 local terms energy: -140.138923 where: bonds (distance) C4'-P energy: -19.706 bonds (distance) P-C4' energy: -26.771 flat angles C4'-P-C4' energy: -29.126 flat angles P-C4'-P energy: -23.095 tors. eta vs tors. theta energy: -41.442 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -483.561912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.561912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.399880 (E_RNA) where: Base-Base interactions energy: -359.229 where: short stacking energy: -134.777 Base-Backbone interact. energy: -0.301 local terms energy: -126.925350 where: bonds (distance) C4'-P energy: -18.683 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -26.679 flat angles P-C4'-P energy: -18.219 tors. eta vs tors. theta energy: -37.424 Dist. restrs. and SS energy: 2.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -492.594389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.594389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.809702 (E_RNA) where: Base-Base interactions energy: -369.068 where: short stacking energy: -135.094 Base-Backbone interact. energy: 0.937 local terms energy: -124.678966 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -18.098 flat angles C4'-P-C4' energy: -28.640 flat angles P-C4'-P energy: -17.549 tors. eta vs tors. theta energy: -35.433 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -469.563451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.563451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.192555 (E_RNA) where: Base-Base interactions energy: -345.887 where: short stacking energy: -125.785 Base-Backbone interact. energy: 0.604 local terms energy: -127.910064 where: bonds (distance) C4'-P energy: -21.287 bonds (distance) P-C4' energy: -27.105 flat angles C4'-P-C4' energy: -26.698 flat angles P-C4'-P energy: -18.148 tors. eta vs tors. theta energy: -34.671 Dist. restrs. and SS energy: 3.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -604.421386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.421386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.485234 (E_RNA) where: Base-Base interactions energy: -443.396 where: short stacking energy: -175.123 Base-Backbone interact. energy: -0.046 local terms energy: -161.043325 where: bonds (distance) C4'-P energy: -24.867 bonds (distance) P-C4' energy: -27.653 flat angles C4'-P-C4' energy: -32.464 flat angles P-C4'-P energy: -26.949 tors. eta vs tors. theta energy: -49.110 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -612.861108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.861108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.904539 (E_RNA) where: Base-Base interactions energy: -444.176 where: short stacking energy: -170.709 Base-Backbone interact. energy: -0.001 local terms energy: -168.727860 where: bonds (distance) C4'-P energy: -30.830 bonds (distance) P-C4' energy: -31.146 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -24.420 tors. eta vs tors. theta energy: -49.803 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -590.791490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.791490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.919221 (E_RNA) where: Base-Base interactions energy: -435.054 where: short stacking energy: -165.808 Base-Backbone interact. energy: -0.079 local terms energy: -155.785368 where: bonds (distance) C4'-P energy: -28.527 bonds (distance) P-C4' energy: -24.901 flat angles C4'-P-C4' energy: -29.646 flat angles P-C4'-P energy: -25.325 tors. eta vs tors. theta energy: -47.386 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -582.647728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.647728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.869897 (E_RNA) where: Base-Base interactions energy: -427.345 where: short stacking energy: -167.251 Base-Backbone interact. energy: -0.001 local terms energy: -155.523576 where: bonds (distance) C4'-P energy: -24.042 bonds (distance) P-C4' energy: -25.992 flat angles C4'-P-C4' energy: -33.297 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -48.434 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -577.612117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.612117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.962388 (E_RNA) where: Base-Base interactions energy: -426.605 where: short stacking energy: -166.369 Base-Backbone interact. energy: -0.177 local terms energy: -151.180228 where: bonds (distance) C4'-P energy: -26.146 bonds (distance) P-C4' energy: -16.351 flat angles C4'-P-C4' energy: -35.257 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -50.730 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -516.619437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.619437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.584276 (E_RNA) where: Base-Base interactions energy: -388.266 where: short stacking energy: -139.039 Base-Backbone interact. energy: 0.744 local terms energy: -132.061907 where: bonds (distance) C4'-P energy: -27.744 bonds (distance) P-C4' energy: -20.557 flat angles C4'-P-C4' energy: -32.588 flat angles P-C4'-P energy: -15.485 tors. eta vs tors. theta energy: -35.689 Dist. restrs. and SS energy: 2.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -551.223257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.223257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.546711 (E_RNA) where: Base-Base interactions energy: -412.153 where: short stacking energy: -157.949 Base-Backbone interact. energy: -0.298 local terms energy: -139.095479 where: bonds (distance) C4'-P energy: -21.348 bonds (distance) P-C4' energy: -21.956 flat angles C4'-P-C4' energy: -27.557 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -46.691 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -507.736423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.736423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.848048 (E_RNA) where: Base-Base interactions energy: -373.839 where: short stacking energy: -136.823 Base-Backbone interact. energy: -0.478 local terms energy: -135.530984 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -23.698 flat angles C4'-P-C4' energy: -28.464 flat angles P-C4'-P energy: -20.964 tors. eta vs tors. theta energy: -37.946 Dist. restrs. and SS energy: 2.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -488.804856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.804856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.605704 (E_RNA) where: Base-Base interactions energy: -369.752 where: short stacking energy: -146.484 Base-Backbone interact. energy: 1.196 local terms energy: -123.049171 where: bonds (distance) C4'-P energy: -17.062 bonds (distance) P-C4' energy: -22.354 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -18.488 tors. eta vs tors. theta energy: -36.879 Dist. restrs. and SS energy: 2.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -496.690093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.690093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.820732 (E_RNA) where: Base-Base interactions energy: -370.667 where: short stacking energy: -134.494 Base-Backbone interact. energy: -0.081 local terms energy: -127.072208 where: bonds (distance) C4'-P energy: -22.561 bonds (distance) P-C4' energy: -20.191 flat angles C4'-P-C4' energy: -28.719 flat angles P-C4'-P energy: -18.607 tors. eta vs tors. theta energy: -36.995 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -614.783713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.783713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.817931 (E_RNA) where: Base-Base interactions energy: -451.253 where: short stacking energy: -176.108 Base-Backbone interact. energy: -0.005 local terms energy: -163.559778 where: bonds (distance) C4'-P energy: -23.214 bonds (distance) P-C4' energy: -29.878 flat angles C4'-P-C4' energy: -33.827 flat angles P-C4'-P energy: -23.914 tors. eta vs tors. theta energy: -52.726 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -594.299903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.299903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.405993 (E_RNA) where: Base-Base interactions energy: -434.497 where: short stacking energy: -163.925 Base-Backbone interact. energy: -0.001 local terms energy: -160.351972 where: bonds (distance) C4'-P energy: -29.149 bonds (distance) P-C4' energy: -23.092 flat angles C4'-P-C4' energy: -33.905 flat angles P-C4'-P energy: -22.566 tors. eta vs tors. theta energy: -51.639 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -601.678792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.678792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.922906 (E_RNA) where: Base-Base interactions energy: -441.177 where: short stacking energy: -171.828 Base-Backbone interact. energy: -0.047 local terms energy: -160.699316 where: bonds (distance) C4'-P energy: -25.161 bonds (distance) P-C4' energy: -24.960 flat angles C4'-P-C4' energy: -35.409 flat angles P-C4'-P energy: -24.069 tors. eta vs tors. theta energy: -51.099 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -590.105982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.105982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.473052 (E_RNA) where: Base-Base interactions energy: -440.527 where: short stacking energy: -171.386 Base-Backbone interact. energy: -0.000 local terms energy: -149.945917 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -19.642 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -26.935 tors. eta vs tors. theta energy: -49.739 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -573.836530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.836530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.946692 (E_RNA) where: Base-Base interactions energy: -431.498 where: short stacking energy: -166.415 Base-Backbone interact. energy: -0.002 local terms energy: -146.338598 where: bonds (distance) C4'-P energy: -15.083 bonds (distance) P-C4' energy: -25.020 flat angles C4'-P-C4' energy: -33.459 flat angles P-C4'-P energy: -22.748 tors. eta vs tors. theta energy: -50.028 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.892 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -515.572925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.572925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.611546 (E_RNA) where: Base-Base interactions energy: -380.449 where: short stacking energy: -136.421 Base-Backbone interact. energy: 0.179 local terms energy: -136.341235 where: bonds (distance) C4'-P energy: -21.384 bonds (distance) P-C4' energy: -29.569 flat angles C4'-P-C4' energy: -25.459 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -37.459 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -555.400186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.400186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.707656 (E_RNA) where: Base-Base interactions energy: -403.151 where: short stacking energy: -158.458 Base-Backbone interact. energy: -0.177 local terms energy: -152.380154 where: bonds (distance) C4'-P energy: -21.270 bonds (distance) P-C4' energy: -33.277 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -20.666 tors. eta vs tors. theta energy: -48.128 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -518.136120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.136120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.331328 (E_RNA) where: Base-Base interactions energy: -389.938 where: short stacking energy: -144.216 Base-Backbone interact. energy: 0.900 local terms energy: -129.292689 where: bonds (distance) C4'-P energy: -16.772 bonds (distance) P-C4' energy: -18.801 flat angles C4'-P-C4' energy: -31.467 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -39.342 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -524.912535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.912535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.101636 (E_RNA) where: Base-Base interactions energy: -390.002 where: short stacking energy: -151.344 Base-Backbone interact. energy: 0.808 local terms energy: -136.906870 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -26.074 flat angles C4'-P-C4' energy: -27.715 flat angles P-C4'-P energy: -20.645 tors. eta vs tors. theta energy: -38.784 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -480.835157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.835157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.367046 (E_RNA) where: Base-Base interactions energy: -361.550 where: short stacking energy: -135.681 Base-Backbone interact. energy: -0.065 local terms energy: -122.752723 where: bonds (distance) C4'-P energy: -27.711 bonds (distance) P-C4' energy: -16.025 flat angles C4'-P-C4' energy: -25.477 flat angles P-C4'-P energy: -16.488 tors. eta vs tors. theta energy: -37.051 Dist. restrs. and SS energy: 3.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -601.596764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.596764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.671975 (E_RNA) where: Base-Base interactions energy: -435.466 where: short stacking energy: -167.981 Base-Backbone interact. energy: -0.882 local terms energy: -165.323727 where: bonds (distance) C4'-P energy: -28.789 bonds (distance) P-C4' energy: -28.483 flat angles C4'-P-C4' energy: -30.547 flat angles P-C4'-P energy: -25.890 tors. eta vs tors. theta energy: -51.615 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -594.542074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.542074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.668611 (E_RNA) where: Base-Base interactions energy: -443.618 where: short stacking energy: -166.652 Base-Backbone interact. energy: -0.004 local terms energy: -151.046767 where: bonds (distance) C4'-P energy: -19.011 bonds (distance) P-C4' energy: -32.607 flat angles C4'-P-C4' energy: -29.142 flat angles P-C4'-P energy: -21.060 tors. eta vs tors. theta energy: -49.227 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -606.912344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.912344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.356232 (E_RNA) where: Base-Base interactions energy: -440.037 where: short stacking energy: -172.182 Base-Backbone interact. energy: -0.003 local terms energy: -167.369201 where: bonds (distance) C4'-P energy: -29.790 bonds (distance) P-C4' energy: -28.694 flat angles C4'-P-C4' energy: -34.592 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -51.665 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -584.684419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.684419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.314901 (E_RNA) where: Base-Base interactions energy: -428.430 where: short stacking energy: -166.810 Base-Backbone interact. energy: -0.001 local terms energy: -156.884647 where: bonds (distance) C4'-P energy: -26.269 bonds (distance) P-C4' energy: -26.736 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -25.215 tors. eta vs tors. theta energy: -48.080 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -583.819617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.819617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.916053 (E_RNA) where: Base-Base interactions energy: -422.790 where: short stacking energy: -161.783 Base-Backbone interact. energy: -0.001 local terms energy: -161.775883 where: bonds (distance) C4'-P energy: -29.734 bonds (distance) P-C4' energy: -29.673 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -49.445 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.651 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -567.661555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.661555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.407077 (E_RNA) where: Base-Base interactions energy: -413.739 where: short stacking energy: -154.231 Base-Backbone interact. energy: -0.995 local terms energy: -153.673314 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -32.468 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -23.366 tors. eta vs tors. theta energy: -42.102 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -513.434389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.434389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.899178 (E_RNA) where: Base-Base interactions energy: -386.584 where: short stacking energy: -140.408 Base-Backbone interact. energy: 0.605 local terms energy: -130.920391 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -23.498 flat angles C4'-P-C4' energy: -27.324 flat angles P-C4'-P energy: -21.466 tors. eta vs tors. theta energy: -36.576 Dist. restrs. and SS energy: 3.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -494.375827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.375827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.678624 (E_RNA) where: Base-Base interactions energy: -367.627 where: short stacking energy: -135.466 Base-Backbone interact. energy: -0.011 local terms energy: -129.040421 where: bonds (distance) C4'-P energy: -24.046 bonds (distance) P-C4' energy: -28.750 flat angles C4'-P-C4' energy: -22.181 flat angles P-C4'-P energy: -17.017 tors. eta vs tors. theta energy: -37.046 Dist. restrs. and SS energy: 2.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -492.305749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.305749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.130108 (E_RNA) where: Base-Base interactions energy: -375.576 where: short stacking energy: -135.665 Base-Backbone interact. energy: 0.336 local terms energy: -117.890465 where: bonds (distance) C4'-P energy: -14.475 bonds (distance) P-C4' energy: -20.206 flat angles C4'-P-C4' energy: -27.817 flat angles P-C4'-P energy: -16.259 tors. eta vs tors. theta energy: -39.134 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -487.194711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.194711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.910374 (E_RNA) where: Base-Base interactions energy: -362.513 where: short stacking energy: -136.014 Base-Backbone interact. energy: -0.353 local terms energy: -126.044148 where: bonds (distance) C4'-P energy: -24.412 bonds (distance) P-C4' energy: -28.972 flat angles C4'-P-C4' energy: -28.116 flat angles P-C4'-P energy: -9.400 tors. eta vs tors. theta energy: -35.144 Dist. restrs. and SS energy: 1.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -603.988456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.988456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.022250 (E_RNA) where: Base-Base interactions energy: -441.357 where: short stacking energy: -170.038 Base-Backbone interact. energy: -0.014 local terms energy: -162.651043 where: bonds (distance) C4'-P energy: -26.870 bonds (distance) P-C4' energy: -28.477 flat angles C4'-P-C4' energy: -32.458 flat angles P-C4'-P energy: -27.494 tors. eta vs tors. theta energy: -47.352 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -594.420742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.420742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.422920 (E_RNA) where: Base-Base interactions energy: -436.492 where: short stacking energy: -167.959 Base-Backbone interact. energy: -0.023 local terms energy: -157.908820 where: bonds (distance) C4'-P energy: -26.969 bonds (distance) P-C4' energy: -29.381 flat angles C4'-P-C4' energy: -31.911 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -47.396 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -580.702616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.702616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.938661 (E_RNA) where: Base-Base interactions energy: -424.292 where: short stacking energy: -161.147 Base-Backbone interact. energy: -0.002 local terms energy: -156.644770 where: bonds (distance) C4'-P energy: -25.906 bonds (distance) P-C4' energy: -28.966 flat angles C4'-P-C4' energy: -28.991 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: -49.531 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -588.924418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.924418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.118573 (E_RNA) where: Base-Base interactions energy: -442.031 where: short stacking energy: -167.059 Base-Backbone interact. energy: -0.281 local terms energy: -146.806484 where: bonds (distance) C4'-P energy: -16.072 bonds (distance) P-C4' energy: -28.660 flat angles C4'-P-C4' energy: -31.445 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -48.496 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -578.371725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.371725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.426729 (E_RNA) where: Base-Base interactions energy: -427.418 where: short stacking energy: -166.278 Base-Backbone interact. energy: -0.005 local terms energy: -152.566626 where: bonds (distance) C4'-P energy: -27.705 bonds (distance) P-C4' energy: -24.039 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: -50.163 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.562 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -556.579901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.579901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.855465 (E_RNA) where: Base-Base interactions energy: -419.789 where: short stacking energy: -158.707 Base-Backbone interact. energy: -0.264 local terms energy: -137.176092 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -25.629 flat angles C4'-P-C4' energy: -21.741 flat angles P-C4'-P energy: -21.048 tors. eta vs tors. theta energy: -42.378 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -508.542345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.542345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.635873 (E_RNA) where: Base-Base interactions energy: -379.915 where: short stacking energy: -140.722 Base-Backbone interact. energy: -0.015 local terms energy: -130.705695 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -24.154 flat angles C4'-P-C4' energy: -26.279 flat angles P-C4'-P energy: -14.964 tors. eta vs tors. theta energy: -40.609 Dist. restrs. and SS energy: 2.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -503.383653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.383653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.665250 (E_RNA) where: Base-Base interactions energy: -378.043 where: short stacking energy: -141.079 Base-Backbone interact. energy: -0.068 local terms energy: -130.553942 where: bonds (distance) C4'-P energy: -19.813 bonds (distance) P-C4' energy: -25.620 flat angles C4'-P-C4' energy: -26.281 flat angles P-C4'-P energy: -16.653 tors. eta vs tors. theta energy: -42.187 Dist. restrs. and SS energy: 5.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -490.523491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.523491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.993433 (E_RNA) where: Base-Base interactions energy: -363.486 where: short stacking energy: -137.690 Base-Backbone interact. energy: -1.028 local terms energy: -129.479941 where: bonds (distance) C4'-P energy: -23.963 bonds (distance) P-C4' energy: -17.637 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -15.885 tors. eta vs tors. theta energy: -40.400 Dist. restrs. and SS energy: 3.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -468.573260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.573260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.885729 (E_RNA) where: Base-Base interactions energy: -355.883 where: short stacking energy: -130.996 Base-Backbone interact. energy: 3.496 local terms energy: -118.498951 where: bonds (distance) C4'-P energy: -21.554 bonds (distance) P-C4' energy: -18.020 flat angles C4'-P-C4' energy: -25.204 flat angles P-C4'-P energy: -14.850 tors. eta vs tors. theta energy: -38.871 Dist. restrs. and SS energy: 2.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -603.369819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.369819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.431170 (E_RNA) where: Base-Base interactions energy: -438.117 where: short stacking energy: -166.377 Base-Backbone interact. energy: -0.001 local terms energy: -165.312773 where: bonds (distance) C4'-P energy: -29.300 bonds (distance) P-C4' energy: -30.668 flat angles C4'-P-C4' energy: -30.338 flat angles P-C4'-P energy: -26.462 tors. eta vs tors. theta energy: -48.545 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -590.733406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.733406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.935089 (E_RNA) where: Base-Base interactions energy: -435.546 where: short stacking energy: -171.379 Base-Backbone interact. energy: -0.004 local terms energy: -155.384804 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -26.058 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -24.579 tors. eta vs tors. theta energy: -49.356 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -586.707634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.707634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.836478 (E_RNA) where: Base-Base interactions energy: -433.012 where: short stacking energy: -167.736 Base-Backbone interact. energy: -0.294 local terms energy: -153.530196 where: bonds (distance) C4'-P energy: -28.964 bonds (distance) P-C4' energy: -21.540 flat angles C4'-P-C4' energy: -33.938 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -47.574 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -593.064379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.064379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.244949 (E_RNA) where: Base-Base interactions energy: -431.251 where: short stacking energy: -169.282 Base-Backbone interact. energy: -0.002 local terms energy: -161.991615 where: bonds (distance) C4'-P energy: -29.008 bonds (distance) P-C4' energy: -25.678 flat angles C4'-P-C4' energy: -31.913 flat angles P-C4'-P energy: -25.428 tors. eta vs tors. theta energy: -49.964 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -583.625197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.625197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.728238 (E_RNA) where: Base-Base interactions energy: -435.477 where: short stacking energy: -165.995 Base-Backbone interact. energy: 0.335 local terms energy: -148.586384 where: bonds (distance) C4'-P energy: -20.166 bonds (distance) P-C4' energy: -26.483 flat angles C4'-P-C4' energy: -31.721 flat angles P-C4'-P energy: -23.565 tors. eta vs tors. theta energy: -46.652 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -549.629814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.629814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.867805 (E_RNA) where: Base-Base interactions energy: -417.008 where: short stacking energy: -153.143 Base-Backbone interact. energy: 0.107 local terms energy: -133.144945 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -19.966 flat angles C4'-P-C4' energy: -25.702 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: -45.200 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -506.608992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.608992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.917499 (E_RNA) where: Base-Base interactions energy: -376.504 where: short stacking energy: -140.121 Base-Backbone interact. energy: -0.097 local terms energy: -132.316145 where: bonds (distance) C4'-P energy: -25.729 bonds (distance) P-C4' energy: -27.169 flat angles C4'-P-C4' energy: -27.293 flat angles P-C4'-P energy: -13.956 tors. eta vs tors. theta energy: -38.169 Dist. restrs. and SS energy: 2.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -502.734977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.734977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.970687 (E_RNA) where: Base-Base interactions energy: -365.089 where: short stacking energy: -141.425 Base-Backbone interact. energy: 1.130 local terms energy: -141.012297 where: bonds (distance) C4'-P energy: -23.944 bonds (distance) P-C4' energy: -28.359 flat angles C4'-P-C4' energy: -26.338 flat angles P-C4'-P energy: -20.707 tors. eta vs tors. theta energy: -41.664 Dist. restrs. and SS energy: 2.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -492.733024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.733024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.545008 (E_RNA) where: Base-Base interactions energy: -369.205 where: short stacking energy: -134.508 Base-Backbone interact. energy: 5.238 local terms energy: -132.578481 where: bonds (distance) C4'-P energy: -17.988 bonds (distance) P-C4' energy: -28.412 flat angles C4'-P-C4' energy: -28.357 flat angles P-C4'-P energy: -20.747 tors. eta vs tors. theta energy: -37.074 Dist. restrs. and SS energy: 3.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -488.018494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.018494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.787504 (E_RNA) where: Base-Base interactions energy: -366.576 where: short stacking energy: -141.117 Base-Backbone interact. energy: 4.646 local terms energy: -131.857215 where: bonds (distance) C4'-P energy: -26.391 bonds (distance) P-C4' energy: -22.593 flat angles C4'-P-C4' energy: -28.791 flat angles P-C4'-P energy: -18.770 tors. eta vs tors. theta energy: -35.312 Dist. restrs. and SS energy: 5.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -599.256276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.256276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.473828 (E_RNA) where: Base-Base interactions energy: -436.748 where: short stacking energy: -172.357 Base-Backbone interact. energy: -0.042 local terms energy: -162.683105 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -30.619 flat angles C4'-P-C4' energy: -33.003 flat angles P-C4'-P energy: -24.391 tors. eta vs tors. theta energy: -49.818 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -594.191369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.191369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.823240 (E_RNA) where: Base-Base interactions energy: -434.189 where: short stacking energy: -169.691 Base-Backbone interact. energy: -0.001 local terms energy: -160.633955 where: bonds (distance) C4'-P energy: -29.402 bonds (distance) P-C4' energy: -29.801 flat angles C4'-P-C4' energy: -32.191 flat angles P-C4'-P energy: -22.273 tors. eta vs tors. theta energy: -46.968 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -598.567299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.567299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.729740 (E_RNA) where: Base-Base interactions energy: -439.548 where: short stacking energy: -168.558 Base-Backbone interact. energy: -0.001 local terms energy: -159.181169 where: bonds (distance) C4'-P energy: -27.598 bonds (distance) P-C4' energy: -30.646 flat angles C4'-P-C4' energy: -30.849 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -47.784 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -594.178851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.178851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.743087 (E_RNA) where: Base-Base interactions energy: -427.838 where: short stacking energy: -160.323 Base-Backbone interact. energy: -0.004 local terms energy: -166.901467 where: bonds (distance) C4'-P energy: -29.691 bonds (distance) P-C4' energy: -32.217 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -51.052 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -563.232587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.232587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.551936 (E_RNA) where: Base-Base interactions energy: -413.380 where: short stacking energy: -149.961 Base-Backbone interact. energy: -0.413 local terms energy: -149.906369 where: bonds (distance) C4'-P energy: -24.803 bonds (distance) P-C4' energy: -27.828 flat angles C4'-P-C4' energy: -29.770 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -46.897 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -563.444350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.444350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.861782 (E_RNA) where: Base-Base interactions energy: -412.169 where: short stacking energy: -159.205 Base-Backbone interact. energy: -0.297 local terms energy: -152.105843 where: bonds (distance) C4'-P energy: -21.457 bonds (distance) P-C4' energy: -30.245 flat angles C4'-P-C4' energy: -28.551 flat angles P-C4'-P energy: -23.290 tors. eta vs tors. theta energy: -48.563 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.710 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -514.415293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.415293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.489020 (E_RNA) where: Base-Base interactions energy: -386.159 where: short stacking energy: -146.945 Base-Backbone interact. energy: -0.039 local terms energy: -131.290700 where: bonds (distance) C4'-P energy: -20.959 bonds (distance) P-C4' energy: -20.161 flat angles C4'-P-C4' energy: -29.180 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -38.793 Dist. restrs. and SS energy: 3.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -499.780803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.780803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.353648 (E_RNA) where: Base-Base interactions energy: -377.035 where: short stacking energy: -141.148 Base-Backbone interact. energy: -0.063 local terms energy: -124.255779 where: bonds (distance) C4'-P energy: -27.232 bonds (distance) P-C4' energy: -15.206 flat angles C4'-P-C4' energy: -24.643 flat angles P-C4'-P energy: -19.559 tors. eta vs tors. theta energy: -37.616 Dist. restrs. and SS energy: 1.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -508.468526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.468526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.934498 (E_RNA) where: Base-Base interactions energy: -384.986 where: short stacking energy: -145.879 Base-Backbone interact. energy: 2.969 local terms energy: -130.917436 where: bonds (distance) C4'-P energy: -20.950 bonds (distance) P-C4' energy: -26.714 flat angles C4'-P-C4' energy: -22.847 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: -39.558 Dist. restrs. and SS energy: 4.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -476.750926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.750926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.730719 (E_RNA) where: Base-Base interactions energy: -368.390 where: short stacking energy: -141.032 Base-Backbone interact. energy: 2.704 local terms energy: -114.044352 where: bonds (distance) C4'-P energy: -20.873 bonds (distance) P-C4' energy: -17.542 flat angles C4'-P-C4' energy: -20.926 flat angles P-C4'-P energy: -16.922 tors. eta vs tors. theta energy: -37.780 Dist. restrs. and SS energy: 2.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -602.426148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.426148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.629286 (E_RNA) where: Base-Base interactions energy: -438.997 where: short stacking energy: -170.448 Base-Backbone interact. energy: 0.239 local terms energy: -163.871150 where: bonds (distance) C4'-P energy: -29.785 bonds (distance) P-C4' energy: -30.057 flat angles C4'-P-C4' energy: -27.420 flat angles P-C4'-P energy: -27.318 tors. eta vs tors. theta energy: -49.291 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -599.114178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.114178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.509161 (E_RNA) where: Base-Base interactions energy: -435.537 where: short stacking energy: -166.357 Base-Backbone interact. energy: -0.008 local terms energy: -163.963890 where: bonds (distance) C4'-P energy: -29.496 bonds (distance) P-C4' energy: -26.351 flat angles C4'-P-C4' energy: -34.032 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -51.358 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -593.136816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.136816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.239929 (E_RNA) where: Base-Base interactions energy: -440.025 where: short stacking energy: -168.524 Base-Backbone interact. energy: -0.001 local terms energy: -153.213447 where: bonds (distance) C4'-P energy: -23.820 bonds (distance) P-C4' energy: -27.031 flat angles C4'-P-C4' energy: -28.365 flat angles P-C4'-P energy: -24.665 tors. eta vs tors. theta energy: -49.332 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -577.860661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.860661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.951464 (E_RNA) where: Base-Base interactions energy: -414.502 where: short stacking energy: -159.098 Base-Backbone interact. energy: -0.008 local terms energy: -163.441452 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -28.644 flat angles C4'-P-C4' energy: -33.613 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -51.783 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -560.411282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.411282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.725973 (E_RNA) where: Base-Base interactions energy: -426.701 where: short stacking energy: -160.355 Base-Backbone interact. energy: -0.259 local terms energy: -133.833621 where: bonds (distance) C4'-P energy: -24.391 bonds (distance) P-C4' energy: -19.364 flat angles C4'-P-C4' energy: -29.473 flat angles P-C4'-P energy: -18.094 tors. eta vs tors. theta energy: -42.512 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -566.291631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.291631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.540150 (E_RNA) where: Base-Base interactions energy: -413.641 where: short stacking energy: -155.423 Base-Backbone interact. energy: -0.733 local terms energy: -153.728700 where: bonds (distance) C4'-P energy: -25.658 bonds (distance) P-C4' energy: -24.242 flat angles C4'-P-C4' energy: -31.582 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -50.759 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.563 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -502.255946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.255946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.697800 (E_RNA) where: Base-Base interactions energy: -367.803 where: short stacking energy: -135.366 Base-Backbone interact. energy: -0.075 local terms energy: -138.470709 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -29.457 flat angles C4'-P-C4' energy: -24.824 flat angles P-C4'-P energy: -24.126 tors. eta vs tors. theta energy: -33.676 Dist. restrs. and SS energy: 3.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.652 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -503.270794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.270794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.140210 (E_RNA) where: Base-Base interactions energy: -382.755 where: short stacking energy: -134.835 Base-Backbone interact. energy: 1.251 local terms energy: -122.636421 where: bonds (distance) C4'-P energy: -20.035 bonds (distance) P-C4' energy: -21.533 flat angles C4'-P-C4' energy: -33.637 flat angles P-C4'-P energy: -10.084 tors. eta vs tors. theta energy: -37.348 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -478.333038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.333038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.944129 (E_RNA) where: Base-Base interactions energy: -362.440 where: short stacking energy: -130.077 Base-Backbone interact. energy: 0.371 local terms energy: -116.874418 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -19.638 flat angles C4'-P-C4' energy: -16.052 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -36.669 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -471.526023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.526023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.232776 (E_RNA) where: Base-Base interactions energy: -360.551 where: short stacking energy: -131.580 Base-Backbone interact. energy: -1.254 local terms energy: -111.427546 where: bonds (distance) C4'-P energy: -20.682 bonds (distance) P-C4' energy: -14.571 flat angles C4'-P-C4' energy: -27.458 flat angles P-C4'-P energy: -9.793 tors. eta vs tors. theta energy: -38.925 Dist. restrs. and SS energy: 1.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -604.263624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.263624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.653633 (E_RNA) where: Base-Base interactions energy: -442.305 where: short stacking energy: -172.281 Base-Backbone interact. energy: -0.003 local terms energy: -162.344809 where: bonds (distance) C4'-P energy: -25.940 bonds (distance) P-C4' energy: -27.804 flat angles C4'-P-C4' energy: -33.249 flat angles P-C4'-P energy: -25.838 tors. eta vs tors. theta energy: -49.513 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -602.156644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.156644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.423070 (E_RNA) where: Base-Base interactions energy: -445.176 where: short stacking energy: -178.150 Base-Backbone interact. energy: -0.002 local terms energy: -157.245710 where: bonds (distance) C4'-P energy: -28.318 bonds (distance) P-C4' energy: -24.405 flat angles C4'-P-C4' energy: -31.049 flat angles P-C4'-P energy: -24.519 tors. eta vs tors. theta energy: -48.954 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -589.965756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.965756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.078558 (E_RNA) where: Base-Base interactions energy: -435.474 where: short stacking energy: -166.101 Base-Backbone interact. energy: -0.006 local terms energy: -154.598427 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -28.074 flat angles C4'-P-C4' energy: -29.013 flat angles P-C4'-P energy: -20.604 tors. eta vs tors. theta energy: -49.703 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -586.804096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.804096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.124088 (E_RNA) where: Base-Base interactions energy: -429.495 where: short stacking energy: -162.604 Base-Backbone interact. energy: -0.001 local terms energy: -157.628690 where: bonds (distance) C4'-P energy: -26.121 bonds (distance) P-C4' energy: -27.877 flat angles C4'-P-C4' energy: -29.035 flat angles P-C4'-P energy: -24.924 tors. eta vs tors. theta energy: -49.671 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -580.659519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.659519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.966300 (E_RNA) where: Base-Base interactions energy: -421.530 where: short stacking energy: -159.143 Base-Backbone interact. energy: -0.005 local terms energy: -160.987783 where: bonds (distance) C4'-P energy: -31.631 bonds (distance) P-C4' energy: -20.032 flat angles C4'-P-C4' energy: -36.891 flat angles P-C4'-P energy: -24.629 tors. eta vs tors. theta energy: -47.805 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.556 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -548.263970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.263970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.039727 (E_RNA) where: Base-Base interactions energy: -405.251 where: short stacking energy: -156.456 Base-Backbone interact. energy: -0.098 local terms energy: -144.529581 where: bonds (distance) C4'-P energy: -27.433 bonds (distance) P-C4' energy: -24.802 flat angles C4'-P-C4' energy: -29.167 flat angles P-C4'-P energy: -18.899 tors. eta vs tors. theta energy: -44.229 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.839 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -507.289918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.289918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.214425 (E_RNA) where: Base-Base interactions energy: -383.196 where: short stacking energy: -146.600 Base-Backbone interact. energy: 2.809 local terms energy: -128.828111 where: bonds (distance) C4'-P energy: -20.341 bonds (distance) P-C4' energy: -30.100 flat angles C4'-P-C4' energy: -20.189 flat angles P-C4'-P energy: -18.807 tors. eta vs tors. theta energy: -39.391 Dist. restrs. and SS energy: 1.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -504.501811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.501811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.240538 (E_RNA) where: Base-Base interactions energy: -376.956 where: short stacking energy: -135.642 Base-Backbone interact. energy: 2.613 local terms energy: -135.897141 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -21.608 flat angles C4'-P-C4' energy: -32.164 flat angles P-C4'-P energy: -22.855 tors. eta vs tors. theta energy: -36.487 Dist. restrs. and SS energy: 5.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -480.711370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.711370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.534745 (E_RNA) where: Base-Base interactions energy: -348.499 where: short stacking energy: -126.525 Base-Backbone interact. energy: -0.701 local terms energy: -134.334330 where: bonds (distance) C4'-P energy: -26.058 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -24.764 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: -35.900 Dist. restrs. and SS energy: 2.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -435.173465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.173465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.481208 (E_RNA) where: Base-Base interactions energy: -313.784 where: short stacking energy: -107.038 Base-Backbone interact. energy: 1.197 local terms energy: -124.893416 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -30.051 flat angles C4'-P-C4' energy: -19.624 flat angles P-C4'-P energy: -20.188 tors. eta vs tors. theta energy: -32.090 Dist. restrs. and SS energy: 2.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -614.234952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.234952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.605482 (E_RNA) where: Base-Base interactions energy: -446.225 where: short stacking energy: -170.499 Base-Backbone interact. energy: -0.001 local terms energy: -168.379697 where: bonds (distance) C4'-P energy: -28.135 bonds (distance) P-C4' energy: -30.266 flat angles C4'-P-C4' energy: -34.186 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -51.468 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -603.149131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.149131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.357649 (E_RNA) where: Base-Base interactions energy: -437.476 where: short stacking energy: -168.453 Base-Backbone interact. energy: -0.173 local terms energy: -165.709015 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -35.569 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -50.394 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -592.027751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.027751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.631889 (E_RNA) where: Base-Base interactions energy: -438.956 where: short stacking energy: -166.690 Base-Backbone interact. energy: -0.043 local terms energy: -153.633562 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -28.782 flat angles C4'-P-C4' energy: -28.211 flat angles P-C4'-P energy: -23.475 tors. eta vs tors. theta energy: -48.558 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -574.073064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.073064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.434311 (E_RNA) where: Base-Base interactions energy: -426.949 where: short stacking energy: -162.940 Base-Backbone interact. energy: -0.817 local terms energy: -147.464923 where: bonds (distance) C4'-P energy: -22.081 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -28.547 flat angles P-C4'-P energy: -21.342 tors. eta vs tors. theta energy: -49.276 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.797 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -587.281677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.281677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.589629 (E_RNA) where: Base-Base interactions energy: -434.815 where: short stacking energy: -167.458 Base-Backbone interact. energy: -0.127 local terms energy: -152.647937 where: bonds (distance) C4'-P energy: -28.997 bonds (distance) P-C4' energy: -27.765 flat angles C4'-P-C4' energy: -27.550 flat angles P-C4'-P energy: -19.389 tors. eta vs tors. theta energy: -48.947 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -559.877282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.877282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.182678 (E_RNA) where: Base-Base interactions energy: -420.094 where: short stacking energy: -156.873 Base-Backbone interact. energy: -0.189 local terms energy: -141.547752 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -23.483 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -16.421 tors. eta vs tors. theta energy: -44.359 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.648 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -526.640857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.640857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.268522 (E_RNA) where: Base-Base interactions energy: -385.765 where: short stacking energy: -137.808 Base-Backbone interact. energy: -0.012 local terms energy: -141.491658 where: bonds (distance) C4'-P energy: -21.787 bonds (distance) P-C4' energy: -28.563 flat angles C4'-P-C4' energy: -30.898 flat angles P-C4'-P energy: -21.375 tors. eta vs tors. theta energy: -38.869 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -485.947795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.947795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.312110 (E_RNA) where: Base-Base interactions energy: -363.795 where: short stacking energy: -134.590 Base-Backbone interact. energy: 0.554 local terms energy: -125.071405 where: bonds (distance) C4'-P energy: -16.249 bonds (distance) P-C4' energy: -17.974 flat angles C4'-P-C4' energy: -32.597 flat angles P-C4'-P energy: -17.610 tors. eta vs tors. theta energy: -40.641 Dist. restrs. and SS energy: 2.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -497.115224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.115224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.478186 (E_RNA) where: Base-Base interactions energy: -369.704 where: short stacking energy: -141.248 Base-Backbone interact. energy: 0.791 local terms energy: -130.565591 where: bonds (distance) C4'-P energy: -24.440 bonds (distance) P-C4' energy: -20.974 flat angles C4'-P-C4' energy: -27.606 flat angles P-C4'-P energy: -17.372 tors. eta vs tors. theta energy: -40.175 Dist. restrs. and SS energy: 2.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -455.784515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.784515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.614842 (E_RNA) where: Base-Base interactions energy: -344.079 where: short stacking energy: -116.345 Base-Backbone interact. energy: -0.363 local terms energy: -112.172158 where: bonds (distance) C4'-P energy: -11.761 bonds (distance) P-C4' energy: -27.253 flat angles C4'-P-C4' energy: -24.333 flat angles P-C4'-P energy: -14.329 tors. eta vs tors. theta energy: -34.497 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -601.960310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.960310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.621607 (E_RNA) where: Base-Base interactions energy: -443.349 where: short stacking energy: -170.875 Base-Backbone interact. energy: -0.007 local terms energy: -159.265665 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -28.762 flat angles C4'-P-C4' energy: -32.524 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -49.213 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -605.163501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.163501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.866667 (E_RNA) where: Base-Base interactions energy: -443.439 where: short stacking energy: -171.530 Base-Backbone interact. energy: -0.022 local terms energy: -162.406455 where: bonds (distance) C4'-P energy: -31.130 bonds (distance) P-C4' energy: -26.498 flat angles C4'-P-C4' energy: -32.552 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -49.865 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -590.253344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.253344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.624132 (E_RNA) where: Base-Base interactions energy: -431.247 where: short stacking energy: -167.112 Base-Backbone interact. energy: -0.012 local terms energy: -160.345639 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -33.467 flat angles C4'-P-C4' energy: -29.759 flat angles P-C4'-P energy: -22.565 tors. eta vs tors. theta energy: -49.804 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.981 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -584.640157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.640157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.158440 (E_RNA) where: Base-Base interactions energy: -435.361 where: short stacking energy: -170.170 Base-Backbone interact. energy: -0.003 local terms energy: -149.794229 where: bonds (distance) C4'-P energy: -24.050 bonds (distance) P-C4' energy: -28.092 flat angles C4'-P-C4' energy: -28.566 flat angles P-C4'-P energy: -19.686 tors. eta vs tors. theta energy: -49.400 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -561.766345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.766345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.934256 (E_RNA) where: Base-Base interactions energy: -413.709 where: short stacking energy: -152.328 Base-Backbone interact. energy: -0.344 local terms energy: -148.081910 where: bonds (distance) C4'-P energy: -25.044 bonds (distance) P-C4' energy: -23.174 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -45.742 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -589.746076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.746076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.053027 (E_RNA) where: Base-Base interactions energy: -427.527 where: short stacking energy: -161.523 Base-Backbone interact. energy: -0.294 local terms energy: -162.232690 where: bonds (distance) C4'-P energy: -27.500 bonds (distance) P-C4' energy: -26.815 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -26.652 tors. eta vs tors. theta energy: -49.933 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -502.047515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.047515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.900988 (E_RNA) where: Base-Base interactions energy: -374.918 where: short stacking energy: -140.189 Base-Backbone interact. energy: 0.841 local terms energy: -129.823316 where: bonds (distance) C4'-P energy: -23.870 bonds (distance) P-C4' energy: -23.884 flat angles C4'-P-C4' energy: -25.431 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: -36.404 Dist. restrs. and SS energy: 1.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -498.180319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.180319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.488784 (E_RNA) where: Base-Base interactions energy: -362.665 where: short stacking energy: -134.439 Base-Backbone interact. energy: -0.048 local terms energy: -138.776250 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -24.851 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -18.749 tors. eta vs tors. theta energy: -39.047 Dist. restrs. and SS energy: 3.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -500.058595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.058595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.614017 (E_RNA) where: Base-Base interactions energy: -376.973 where: short stacking energy: -136.681 Base-Backbone interact. energy: 1.423 local terms energy: -129.063913 where: bonds (distance) C4'-P energy: -20.963 bonds (distance) P-C4' energy: -22.050 flat angles C4'-P-C4' energy: -26.263 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -40.335 Dist. restrs. and SS energy: 4.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -440.636494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.636494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.315228 (E_RNA) where: Base-Base interactions energy: -340.609 where: short stacking energy: -126.078 Base-Backbone interact. energy: -0.613 local terms energy: -106.093292 where: bonds (distance) C4'-P energy: -8.279 bonds (distance) P-C4' energy: -29.578 flat angles C4'-P-C4' energy: -21.203 flat angles P-C4'-P energy: -11.298 tors. eta vs tors. theta energy: -35.736 Dist. restrs. and SS energy: 6.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -598.908083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.908083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.131982 (E_RNA) where: Base-Base interactions energy: -436.503 where: short stacking energy: -168.019 Base-Backbone interact. energy: -0.132 local terms energy: -162.497819 where: bonds (distance) C4'-P energy: -29.526 bonds (distance) P-C4' energy: -28.000 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -25.112 tors. eta vs tors. theta energy: -49.983 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -599.380927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.380927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.446240 (E_RNA) where: Base-Base interactions energy: -431.958 where: short stacking energy: -165.915 Base-Backbone interact. energy: -0.007 local terms energy: -168.096178 where: bonds (distance) C4'-P energy: -29.973 bonds (distance) P-C4' energy: -32.669 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -25.267 tors. eta vs tors. theta energy: -49.226 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.616 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -601.555021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.555021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.832165 (E_RNA) where: Base-Base interactions energy: -433.629 where: short stacking energy: -170.359 Base-Backbone interact. energy: -0.239 local terms energy: -167.964587 where: bonds (distance) C4'-P energy: -29.914 bonds (distance) P-C4' energy: -30.333 flat angles C4'-P-C4' energy: -33.906 flat angles P-C4'-P energy: -25.714 tors. eta vs tors. theta energy: -48.097 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -590.211137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.211137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.397060 (E_RNA) where: Base-Base interactions energy: -442.766 where: short stacking energy: -171.433 Base-Backbone interact. energy: -0.360 local terms energy: -147.270715 where: bonds (distance) C4'-P energy: -14.290 bonds (distance) P-C4' energy: -22.267 flat angles C4'-P-C4' energy: -32.011 flat angles P-C4'-P energy: -26.630 tors. eta vs tors. theta energy: -52.073 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -558.967993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.967993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.314692 (E_RNA) where: Base-Base interactions energy: -418.153 where: short stacking energy: -157.028 Base-Backbone interact. energy: -0.922 local terms energy: -141.548278 where: bonds (distance) C4'-P energy: -18.664 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -33.320 flat angles P-C4'-P energy: -22.962 tors. eta vs tors. theta energy: -43.629 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.309 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -523.937023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.937023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.066635 (E_RNA) where: Base-Base interactions energy: -380.188 where: short stacking energy: -140.465 Base-Backbone interact. energy: -0.882 local terms energy: -143.996368 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -29.980 flat angles C4'-P-C4' energy: -31.310 flat angles P-C4'-P energy: -20.177 tors. eta vs tors. theta energy: -38.008 Dist. restrs. and SS energy: 1.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -566.448420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.448420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.716515 (E_RNA) where: Base-Base interactions energy: -435.343 where: short stacking energy: -170.550 Base-Backbone interact. energy: -0.001 local terms energy: -131.372975 where: bonds (distance) C4'-P energy: -21.182 bonds (distance) P-C4' energy: -13.022 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -18.501 tors. eta vs tors. theta energy: -48.158 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -513.009412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.009412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.443071 (E_RNA) where: Base-Base interactions energy: -379.106 where: short stacking energy: -133.399 Base-Backbone interact. energy: 4.008 local terms energy: -138.344408 where: bonds (distance) C4'-P energy: -20.808 bonds (distance) P-C4' energy: -26.753 flat angles C4'-P-C4' energy: -30.235 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: -39.399 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -482.631398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.631398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.028502 (E_RNA) where: Base-Base interactions energy: -359.036 where: short stacking energy: -132.559 Base-Backbone interact. energy: -0.098 local terms energy: -124.894758 where: bonds (distance) C4'-P energy: -13.788 bonds (distance) P-C4' energy: -23.661 flat angles C4'-P-C4' energy: -23.782 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -40.370 Dist. restrs. and SS energy: 1.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -459.800186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.800186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.010243 (E_RNA) where: Base-Base interactions energy: -343.796 where: short stacking energy: -131.452 Base-Backbone interact. energy: 0.968 local terms energy: -124.181911 where: bonds (distance) C4'-P energy: -15.551 bonds (distance) P-C4' energy: -20.126 flat angles C4'-P-C4' energy: -28.466 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: -36.102 Dist. restrs. and SS energy: 7.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -603.341985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.341985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.460276 (E_RNA) where: Base-Base interactions energy: -440.110 where: short stacking energy: -170.429 Base-Backbone interact. energy: -0.002 local terms energy: -163.523233 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -29.978 flat angles C4'-P-C4' energy: -30.423 flat angles P-C4'-P energy: -24.826 tors. eta vs tors. theta energy: -51.846 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -604.709571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.709571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.030260 (E_RNA) where: Base-Base interactions energy: -445.678 where: short stacking energy: -178.900 Base-Backbone interact. energy: -0.238 local terms energy: -159.113864 where: bonds (distance) C4'-P energy: -26.673 bonds (distance) P-C4' energy: -24.402 flat angles C4'-P-C4' energy: -31.857 flat angles P-C4'-P energy: -25.498 tors. eta vs tors. theta energy: -50.685 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -601.581860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.581860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.855187 (E_RNA) where: Base-Base interactions energy: -441.076 where: short stacking energy: -169.561 Base-Backbone interact. energy: -0.000 local terms energy: -160.778869 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -26.746 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -28.269 tors. eta vs tors. theta energy: -50.706 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -595.386638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.386638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.923799 (E_RNA) where: Base-Base interactions energy: -433.610 where: short stacking energy: -172.676 Base-Backbone interact. energy: -0.001 local terms energy: -162.312274 where: bonds (distance) C4'-P energy: -28.110 bonds (distance) P-C4' energy: -21.394 flat angles C4'-P-C4' energy: -34.851 flat angles P-C4'-P energy: -26.584 tors. eta vs tors. theta energy: -51.374 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -565.175652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.175652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.217108 (E_RNA) where: Base-Base interactions energy: -420.783 where: short stacking energy: -158.317 Base-Backbone interact. energy: -0.280 local terms energy: -144.599277 where: bonds (distance) C4'-P energy: -21.140 bonds (distance) P-C4' energy: -29.459 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -17.376 tors. eta vs tors. theta energy: -45.712 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.445 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -518.627848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.627848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.738759 (E_RNA) where: Base-Base interactions energy: -383.754 where: short stacking energy: -145.366 Base-Backbone interact. energy: 0.184 local terms energy: -137.168791 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -38.087 Dist. restrs. and SS energy: 2.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -573.023262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.023262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.266840 (E_RNA) where: Base-Base interactions energy: -413.936 where: short stacking energy: -163.833 Base-Backbone interact. energy: -0.001 local terms energy: -159.329381 where: bonds (distance) C4'-P energy: -24.940 bonds (distance) P-C4' energy: -27.461 flat angles C4'-P-C4' energy: -34.399 flat angles P-C4'-P energy: -24.183 tors. eta vs tors. theta energy: -48.345 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -503.499575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.499575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.520912 (E_RNA) where: Base-Base interactions energy: -373.047 where: short stacking energy: -140.438 Base-Backbone interact. energy: 2.746 local terms energy: -137.219999 where: bonds (distance) C4'-P energy: -24.973 bonds (distance) P-C4' energy: -23.796 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -19.558 tors. eta vs tors. theta energy: -38.397 Dist. restrs. and SS energy: 4.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -478.860268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.860268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.980937 (E_RNA) where: Base-Base interactions energy: -370.944 where: short stacking energy: -135.087 Base-Backbone interact. energy: -0.209 local terms energy: -107.828429 where: bonds (distance) C4'-P energy: -19.709 bonds (distance) P-C4' energy: -11.163 flat angles C4'-P-C4' energy: -24.482 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -33.157 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -486.210835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.210835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.997811 (E_RNA) where: Base-Base interactions energy: -355.389 where: short stacking energy: -130.863 Base-Backbone interact. energy: 0.460 local terms energy: -134.068788 where: bonds (distance) C4'-P energy: -27.696 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -18.259 tors. eta vs tors. theta energy: -37.772 Dist. restrs. and SS energy: 2.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -604.763702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.763702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.929696 (E_RNA) where: Base-Base interactions energy: -443.480 where: short stacking energy: -173.473 Base-Backbone interact. energy: -0.018 local terms energy: -161.431024 where: bonds (distance) C4'-P energy: -27.401 bonds (distance) P-C4' energy: -31.833 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -21.910 tors. eta vs tors. theta energy: -50.154 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -607.184036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.184036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.399100 (E_RNA) where: Base-Base interactions energy: -440.528 where: short stacking energy: -172.273 Base-Backbone interact. energy: -0.000 local terms energy: -167.026303 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -29.006 flat angles C4'-P-C4' energy: -34.311 flat angles P-C4'-P energy: -27.841 tors. eta vs tors. theta energy: -50.475 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -594.589300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.589300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.967756 (E_RNA) where: Base-Base interactions energy: -426.366 where: short stacking energy: -165.610 Base-Backbone interact. energy: -0.016 local terms energy: -168.586167 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -30.696 flat angles C4'-P-C4' energy: -34.807 flat angles P-C4'-P energy: -25.076 tors. eta vs tors. theta energy: -53.553 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -569.239661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.239661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.555657 (E_RNA) where: Base-Base interactions energy: -425.690 where: short stacking energy: -161.860 Base-Backbone interact. energy: -0.274 local terms energy: -143.719043 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -20.303 flat angles C4'-P-C4' energy: -30.378 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -46.476 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -592.067253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.067253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.281526 (E_RNA) where: Base-Base interactions energy: -429.318 where: short stacking energy: -168.924 Base-Backbone interact. energy: -0.001 local terms energy: -162.961982 where: bonds (distance) C4'-P energy: -26.863 bonds (distance) P-C4' energy: -31.757 flat angles C4'-P-C4' energy: -31.680 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: -51.116 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -574.240845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.240845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.571274 (E_RNA) where: Base-Base interactions energy: -422.156 where: short stacking energy: -162.926 Base-Backbone interact. energy: -0.002 local terms energy: -152.413158 where: bonds (distance) C4'-P energy: -28.145 bonds (distance) P-C4' energy: -22.239 flat angles C4'-P-C4' energy: -27.908 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -50.410 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -513.579482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.579482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.821489 (E_RNA) where: Base-Base interactions energy: -368.485 where: short stacking energy: -137.159 Base-Backbone interact. energy: 0.357 local terms energy: -146.693509 where: bonds (distance) C4'-P energy: -28.138 bonds (distance) P-C4' energy: -29.894 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -19.245 tors. eta vs tors. theta energy: -38.274 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -505.595410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.595410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.555864 (E_RNA) where: Base-Base interactions energy: -381.617 where: short stacking energy: -141.170 Base-Backbone interact. energy: -0.123 local terms energy: -124.815823 where: bonds (distance) C4'-P energy: -14.663 bonds (distance) P-C4' energy: -26.494 flat angles C4'-P-C4' energy: -28.986 flat angles P-C4'-P energy: -17.548 tors. eta vs tors. theta energy: -37.125 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -483.321303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.321303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.431920 (E_RNA) where: Base-Base interactions energy: -359.810 where: short stacking energy: -134.147 Base-Backbone interact. energy: 2.052 local terms energy: -128.674316 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -27.230 flat angles C4'-P-C4' energy: -20.640 flat angles P-C4'-P energy: -19.690 tors. eta vs tors. theta energy: -35.459 Dist. restrs. and SS energy: 3.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -480.538657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.538657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.409524 (E_RNA) where: Base-Base interactions energy: -357.673 where: short stacking energy: -128.334 Base-Backbone interact. energy: -0.031 local terms energy: -123.705676 where: bonds (distance) C4'-P energy: -18.663 bonds (distance) P-C4' energy: -23.693 flat angles C4'-P-C4' energy: -26.524 flat angles P-C4'-P energy: -16.211 tors. eta vs tors. theta energy: -38.615 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -612.496353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.496353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.750994 (E_RNA) where: Base-Base interactions energy: -448.431 where: short stacking energy: -175.399 Base-Backbone interact. energy: -0.006 local terms energy: -165.324777 where: bonds (distance) C4'-P energy: -28.697 bonds (distance) P-C4' energy: -26.940 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -25.735 tors. eta vs tors. theta energy: -51.722 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.010 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -602.226649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.226649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.481630 (E_RNA) where: Base-Base interactions energy: -442.711 where: short stacking energy: -172.045 Base-Backbone interact. energy: -0.002 local terms energy: -159.856832 where: bonds (distance) C4'-P energy: -32.556 bonds (distance) P-C4' energy: -24.830 flat angles C4'-P-C4' energy: -31.261 flat angles P-C4'-P energy: -19.493 tors. eta vs tors. theta energy: -51.716 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -600.754319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.754319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.022031 (E_RNA) where: Base-Base interactions energy: -438.933 where: short stacking energy: -168.388 Base-Backbone interact. energy: -0.005 local terms energy: -162.083909 where: bonds (distance) C4'-P energy: -29.114 bonds (distance) P-C4' energy: -33.134 flat angles C4'-P-C4' energy: -31.834 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -48.452 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -570.014006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.014006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.197816 (E_RNA) where: Base-Base interactions energy: -415.186 where: short stacking energy: -155.792 Base-Backbone interact. energy: -0.589 local terms energy: -154.422024 where: bonds (distance) C4'-P energy: -26.560 bonds (distance) P-C4' energy: -31.858 flat angles C4'-P-C4' energy: -30.684 flat angles P-C4'-P energy: -19.523 tors. eta vs tors. theta energy: -45.796 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -583.411621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.411621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.755660 (E_RNA) where: Base-Base interactions energy: -434.931 where: short stacking energy: -168.471 Base-Backbone interact. energy: -0.020 local terms energy: -148.804591 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -22.740 flat angles C4'-P-C4' energy: -31.446 flat angles P-C4'-P energy: -20.016 tors. eta vs tors. theta energy: -49.399 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -578.972547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.972547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.312868 (E_RNA) where: Base-Base interactions energy: -417.464 where: short stacking energy: -156.501 Base-Backbone interact. energy: -0.122 local terms energy: -161.892179 where: bonds (distance) C4'-P energy: -30.792 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -31.396 flat angles P-C4'-P energy: -24.651 tors. eta vs tors. theta energy: -49.691 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -501.288057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.288057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.387735 (E_RNA) where: Base-Base interactions energy: -372.369 where: short stacking energy: -138.476 Base-Backbone interact. energy: 0.642 local terms energy: -131.660373 where: bonds (distance) C4'-P energy: -26.153 bonds (distance) P-C4' energy: -24.563 flat angles C4'-P-C4' energy: -23.306 flat angles P-C4'-P energy: -22.651 tors. eta vs tors. theta energy: -34.989 Dist. restrs. and SS energy: 2.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -491.867295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.867295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.187663 (E_RNA) where: Base-Base interactions energy: -375.166 where: short stacking energy: -142.002 Base-Backbone interact. energy: 2.154 local terms energy: -120.244861 where: bonds (distance) C4'-P energy: -20.363 bonds (distance) P-C4' energy: -22.349 flat angles C4'-P-C4' energy: -24.337 flat angles P-C4'-P energy: -15.226 tors. eta vs tors. theta energy: -37.970 Dist. restrs. and SS energy: 1.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -496.792889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.792889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.496833 (E_RNA) where: Base-Base interactions energy: -369.160 where: short stacking energy: -140.086 Base-Backbone interact. energy: -0.040 local terms energy: -129.296136 where: bonds (distance) C4'-P energy: -19.449 bonds (distance) P-C4' energy: -27.322 flat angles C4'-P-C4' energy: -28.579 flat angles P-C4'-P energy: -11.901 tors. eta vs tors. theta energy: -42.045 Dist. restrs. and SS energy: 1.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -465.580236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.580236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.470334 (E_RNA) where: Base-Base interactions energy: -358.903 where: short stacking energy: -136.567 Base-Backbone interact. energy: 0.084 local terms energy: -109.651920 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -18.228 flat angles C4'-P-C4' energy: -20.144 flat angles P-C4'-P energy: -14.317 tors. eta vs tors. theta energy: -33.348 Dist. restrs. and SS energy: 2.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -606.252358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.252358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.721265 (E_RNA) where: Base-Base interactions energy: -441.508 where: short stacking energy: -169.715 Base-Backbone interact. energy: -0.002 local terms energy: -165.846088 where: bonds (distance) C4'-P energy: -28.777 bonds (distance) P-C4' energy: -28.981 flat angles C4'-P-C4' energy: -32.359 flat angles P-C4'-P energy: -25.980 tors. eta vs tors. theta energy: -49.749 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.635 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -595.411607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.411607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.475820 (E_RNA) where: Base-Base interactions energy: -437.311 where: short stacking energy: -168.759 Base-Backbone interact. energy: -0.017 local terms energy: -158.147873 where: bonds (distance) C4'-P energy: -30.449 bonds (distance) P-C4' energy: -29.219 flat angles C4'-P-C4' energy: -29.038 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -48.005 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -589.245518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.245518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.491963 (E_RNA) where: Base-Base interactions energy: -424.537 where: short stacking energy: -162.949 Base-Backbone interact. energy: -0.731 local terms energy: -164.224172 where: bonds (distance) C4'-P energy: -28.494 bonds (distance) P-C4' energy: -28.365 flat angles C4'-P-C4' energy: -32.229 flat angles P-C4'-P energy: -25.177 tors. eta vs tors. theta energy: -49.960 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -579.606992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.606992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.806905 (E_RNA) where: Base-Base interactions energy: -426.907 where: short stacking energy: -165.669 Base-Backbone interact. energy: -0.002 local terms energy: -152.898155 where: bonds (distance) C4'-P energy: -21.499 bonds (distance) P-C4' energy: -25.700 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -26.926 tors. eta vs tors. theta energy: -48.934 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -565.618455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.618455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.246521 (E_RNA) where: Base-Base interactions energy: -419.447 where: short stacking energy: -159.594 Base-Backbone interact. energy: -0.142 local terms energy: -146.656892 where: bonds (distance) C4'-P energy: -21.350 bonds (distance) P-C4' energy: -26.835 flat angles C4'-P-C4' energy: -34.233 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -42.940 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -568.724023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.724023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.989238 (E_RNA) where: Base-Base interactions energy: -426.405 where: short stacking energy: -162.169 Base-Backbone interact. energy: -0.004 local terms energy: -142.579874 where: bonds (distance) C4'-P energy: -20.559 bonds (distance) P-C4' energy: -23.741 flat angles C4'-P-C4' energy: -26.729 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -48.216 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -504.645803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.645803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.099558 (E_RNA) where: Base-Base interactions energy: -374.685 where: short stacking energy: -143.929 Base-Backbone interact. energy: 0.003 local terms energy: -134.417578 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -26.083 flat angles C4'-P-C4' energy: -29.094 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: -35.629 Dist. restrs. and SS energy: 4.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -497.581146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.581146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.154995 (E_RNA) where: Base-Base interactions energy: -371.354 where: short stacking energy: -142.769 Base-Backbone interact. energy: 0.554 local terms energy: -128.355255 where: bonds (distance) C4'-P energy: -19.740 bonds (distance) P-C4' energy: -28.142 flat angles C4'-P-C4' energy: -22.443 flat angles P-C4'-P energy: -19.981 tors. eta vs tors. theta energy: -38.050 Dist. restrs. and SS energy: 1.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -474.284056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.284056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.136483 (E_RNA) where: Base-Base interactions energy: -352.610 where: short stacking energy: -135.068 Base-Backbone interact. energy: -0.085 local terms energy: -126.528551 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -21.361 flat angles C4'-P-C4' energy: -22.489 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: -38.434 Dist. restrs. and SS energy: 4.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -478.553028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.553028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.633743 (E_RNA) where: Base-Base interactions energy: -347.455 where: short stacking energy: -131.298 Base-Backbone interact. energy: -0.198 local terms energy: -132.979969 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -17.446 flat angles C4'-P-C4' energy: -30.281 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -38.446 Dist. restrs. and SS energy: 2.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -606.143509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.143509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.195884 (E_RNA) where: Base-Base interactions energy: -441.277 where: short stacking energy: -171.401 Base-Backbone interact. energy: 0.589 local terms energy: -165.606613 where: bonds (distance) C4'-P energy: -25.263 bonds (distance) P-C4' energy: -35.137 flat angles C4'-P-C4' energy: -33.600 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -50.800 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -603.258243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.258243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.770946 (E_RNA) where: Base-Base interactions energy: -443.226 where: short stacking energy: -172.015 Base-Backbone interact. energy: -0.017 local terms energy: -160.528672 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -24.742 flat angles C4'-P-C4' energy: -34.034 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -52.968 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -594.859686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.859686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.271800 (E_RNA) where: Base-Base interactions energy: -427.490 where: short stacking energy: -171.620 Base-Backbone interact. energy: -0.001 local terms energy: -167.780065 where: bonds (distance) C4'-P energy: -29.493 bonds (distance) P-C4' energy: -32.009 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -26.295 tors. eta vs tors. theta energy: -49.158 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -586.223750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.223750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.442552 (E_RNA) where: Base-Base interactions energy: -432.534 where: short stacking energy: -163.699 Base-Backbone interact. energy: -0.001 local terms energy: -153.907302 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -30.424 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -49.290 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -592.335310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.335310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.626735 (E_RNA) where: Base-Base interactions energy: -429.752 where: short stacking energy: -164.778 Base-Backbone interact. energy: -0.002 local terms energy: -162.872165 where: bonds (distance) C4'-P energy: -26.713 bonds (distance) P-C4' energy: -30.030 flat angles C4'-P-C4' energy: -29.309 flat angles P-C4'-P energy: -29.289 tors. eta vs tors. theta energy: -47.531 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -560.053873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.053873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.441749 (E_RNA) where: Base-Base interactions energy: -413.411 where: short stacking energy: -153.783 Base-Backbone interact. energy: -0.251 local terms energy: -147.522868 where: bonds (distance) C4'-P energy: -22.932 bonds (distance) P-C4' energy: -26.881 flat angles C4'-P-C4' energy: -27.942 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -47.211 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.743 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -501.180864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.180864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.476934 (E_RNA) where: Base-Base interactions energy: -373.101 where: short stacking energy: -138.952 Base-Backbone interact. energy: -0.342 local terms energy: -131.033778 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -22.309 flat angles C4'-P-C4' energy: -26.519 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -37.341 Dist. restrs. and SS energy: 3.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -494.738680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.738680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.343811 (E_RNA) where: Base-Base interactions energy: -376.059 where: short stacking energy: -139.263 Base-Backbone interact. energy: 0.737 local terms energy: -120.022030 where: bonds (distance) C4'-P energy: -18.666 bonds (distance) P-C4' energy: -23.206 flat angles C4'-P-C4' energy: -24.003 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -35.113 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -472.339288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.339288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.853213 (E_RNA) where: Base-Base interactions energy: -345.777 where: short stacking energy: -127.036 Base-Backbone interact. energy: -0.038 local terms energy: -130.038661 where: bonds (distance) C4'-P energy: -29.220 bonds (distance) P-C4' energy: -22.015 flat angles C4'-P-C4' energy: -24.712 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -33.408 Dist. restrs. and SS energy: 3.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -470.574499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.574499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.430094 (E_RNA) where: Base-Base interactions energy: -359.631 where: short stacking energy: -130.206 Base-Backbone interact. energy: 0.301 local terms energy: -113.100041 where: bonds (distance) C4'-P energy: -20.450 bonds (distance) P-C4' energy: -19.596 flat angles C4'-P-C4' energy: -26.563 flat angles P-C4'-P energy: -13.146 tors. eta vs tors. theta energy: -33.345 Dist. restrs. and SS energy: 1.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -602.921189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.921189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.138942 (E_RNA) where: Base-Base interactions energy: -440.577 where: short stacking energy: -170.520 Base-Backbone interact. energy: 0.782 local terms energy: -164.671152 where: bonds (distance) C4'-P energy: -28.902 bonds (distance) P-C4' energy: -28.616 flat angles C4'-P-C4' energy: -30.000 flat angles P-C4'-P energy: -28.476 tors. eta vs tors. theta energy: -48.677 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.327 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -604.122724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.122724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.630116 (E_RNA) where: Base-Base interactions energy: -438.019 where: short stacking energy: -169.110 Base-Backbone interact. energy: -0.000 local terms energy: -166.610816 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -32.936 flat angles C4'-P-C4' energy: -31.206 flat angles P-C4'-P energy: -26.141 tors. eta vs tors. theta energy: -49.881 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -595.353310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.353310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.726255 (E_RNA) where: Base-Base interactions energy: -429.435 where: short stacking energy: -164.749 Base-Backbone interact. energy: -0.001 local terms energy: -166.290066 where: bonds (distance) C4'-P energy: -28.235 bonds (distance) P-C4' energy: -32.492 flat angles C4'-P-C4' energy: -33.486 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -48.146 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -578.432323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.432323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.858152 (E_RNA) where: Base-Base interactions energy: -424.529 where: short stacking energy: -164.434 Base-Backbone interact. energy: -0.086 local terms energy: -154.242613 where: bonds (distance) C4'-P energy: -20.116 bonds (distance) P-C4' energy: -32.750 flat angles C4'-P-C4' energy: -28.040 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -50.535 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -576.339424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.339424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.561453 (E_RNA) where: Base-Base interactions energy: -423.963 where: short stacking energy: -162.555 Base-Backbone interact. energy: -0.003 local terms energy: -152.595004 where: bonds (distance) C4'-P energy: -24.986 bonds (distance) P-C4' energy: -26.046 flat angles C4'-P-C4' energy: -32.900 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -47.932 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -566.245640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.245640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.681583 (E_RNA) where: Base-Base interactions energy: -413.390 where: short stacking energy: -155.790 Base-Backbone interact. energy: -0.235 local terms energy: -153.056256 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -30.315 flat angles C4'-P-C4' energy: -33.371 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -44.474 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -508.379836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.379836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.738724 (E_RNA) where: Base-Base interactions energy: -376.291 where: short stacking energy: -144.218 Base-Backbone interact. energy: -0.433 local terms energy: -133.015372 where: bonds (distance) C4'-P energy: -23.155 bonds (distance) P-C4' energy: -20.373 flat angles C4'-P-C4' energy: -30.577 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -37.129 Dist. restrs. and SS energy: 1.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -492.400416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.400416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.008574 (E_RNA) where: Base-Base interactions energy: -361.797 where: short stacking energy: -134.699 Base-Backbone interact. energy: 0.706 local terms energy: -134.918019 where: bonds (distance) C4'-P energy: -18.558 bonds (distance) P-C4' energy: -27.519 flat angles C4'-P-C4' energy: -29.441 flat angles P-C4'-P energy: -20.294 tors. eta vs tors. theta energy: -39.106 Dist. restrs. and SS energy: 3.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -470.126977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.126977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.468603 (E_RNA) where: Base-Base interactions energy: -353.095 where: short stacking energy: -137.051 Base-Backbone interact. energy: -0.341 local terms energy: -125.032334 where: bonds (distance) C4'-P energy: -20.881 bonds (distance) P-C4' energy: -19.962 flat angles C4'-P-C4' energy: -26.620 flat angles P-C4'-P energy: -18.722 tors. eta vs tors. theta energy: -38.846 Dist. restrs. and SS energy: 8.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -465.997923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.997923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.924659 (E_RNA) where: Base-Base interactions energy: -358.290 where: short stacking energy: -129.563 Base-Backbone interact. energy: -0.739 local terms energy: -110.895904 where: bonds (distance) C4'-P energy: -7.011 bonds (distance) P-C4' energy: -21.956 flat angles C4'-P-C4' energy: -25.283 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: -33.105 Dist. restrs. and SS energy: 3.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -607.086271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.086271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.270554 (E_RNA) where: Base-Base interactions energy: -438.607 where: short stacking energy: -168.029 Base-Backbone interact. energy: -0.171 local terms energy: -168.492868 where: bonds (distance) C4'-P energy: -31.357 bonds (distance) P-C4' energy: -30.378 flat angles C4'-P-C4' energy: -32.775 flat angles P-C4'-P energy: -23.980 tors. eta vs tors. theta energy: -50.003 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -594.594826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.594826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.200589 (E_RNA) where: Base-Base interactions energy: -438.626 where: short stacking energy: -170.685 Base-Backbone interact. energy: -0.036 local terms energy: -157.247478 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -24.726 flat angles C4'-P-C4' energy: -34.953 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -49.755 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.709 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -593.258940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.258940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.505132 (E_RNA) where: Base-Base interactions energy: -431.815 where: short stacking energy: -166.247 Base-Backbone interact. energy: -0.011 local terms energy: -161.679228 where: bonds (distance) C4'-P energy: -26.074 bonds (distance) P-C4' energy: -25.594 flat angles C4'-P-C4' energy: -34.227 flat angles P-C4'-P energy: -27.009 tors. eta vs tors. theta energy: -48.775 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -590.140911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.140911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.657492 (E_RNA) where: Base-Base interactions energy: -426.988 where: short stacking energy: -167.331 Base-Backbone interact. energy: -0.280 local terms energy: -163.390087 where: bonds (distance) C4'-P energy: -30.559 bonds (distance) P-C4' energy: -32.115 flat angles C4'-P-C4' energy: -29.622 flat angles P-C4'-P energy: -22.269 tors. eta vs tors. theta energy: -48.825 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -581.461686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.461686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.654436 (E_RNA) where: Base-Base interactions energy: -428.530 where: short stacking energy: -167.039 Base-Backbone interact. energy: -0.051 local terms energy: -153.073621 where: bonds (distance) C4'-P energy: -19.808 bonds (distance) P-C4' energy: -28.638 flat angles C4'-P-C4' energy: -32.788 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -48.589 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -551.346434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.346434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.821994 (E_RNA) where: Base-Base interactions energy: -412.780 where: short stacking energy: -164.324 Base-Backbone interact. energy: -0.219 local terms energy: -138.965841 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -22.492 flat angles C4'-P-C4' energy: -28.274 flat angles P-C4'-P energy: -19.899 tors. eta vs tors. theta energy: -45.742 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -511.981796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.981796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.815508 (E_RNA) where: Base-Base interactions energy: -373.067 where: short stacking energy: -144.097 Base-Backbone interact. energy: -0.370 local terms energy: -142.377888 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -28.199 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -19.127 tors. eta vs tors. theta energy: -37.730 Dist. restrs. and SS energy: 3.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -507.126503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.126503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.986256 (E_RNA) where: Base-Base interactions energy: -377.399 where: short stacking energy: -147.156 Base-Backbone interact. energy: 0.582 local terms energy: -132.169598 where: bonds (distance) C4'-P energy: -29.921 bonds (distance) P-C4' energy: -21.873 flat angles C4'-P-C4' energy: -28.478 flat angles P-C4'-P energy: -14.161 tors. eta vs tors. theta energy: -37.737 Dist. restrs. and SS energy: 1.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -488.990928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.990928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.871921 (E_RNA) where: Base-Base interactions energy: -360.520 where: short stacking energy: -127.909 Base-Backbone interact. energy: -0.064 local terms energy: -129.287722 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -24.915 flat angles C4'-P-C4' energy: -24.183 flat angles P-C4'-P energy: -20.205 tors. eta vs tors. theta energy: -38.449 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -441.925994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.925994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.042330 (E_RNA) where: Base-Base interactions energy: -331.127 where: short stacking energy: -129.782 Base-Backbone interact. energy: 0.738 local terms energy: -122.462826 where: bonds (distance) C4'-P energy: -12.486 bonds (distance) P-C4' energy: -27.475 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -17.221 tors. eta vs tors. theta energy: -35.543 Dist. restrs. and SS energy: 8.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.810 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -608.249459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.249459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.563261 (E_RNA) where: Base-Base interactions energy: -438.800 where: short stacking energy: -170.505 Base-Backbone interact. energy: -0.001 local terms energy: -169.761877 where: bonds (distance) C4'-P energy: -31.570 bonds (distance) P-C4' energy: -26.370 flat angles C4'-P-C4' energy: -35.832 flat angles P-C4'-P energy: -25.492 tors. eta vs tors. theta energy: -50.499 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -608.265288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.265288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.530827 (E_RNA) where: Base-Base interactions energy: -442.759 where: short stacking energy: -171.956 Base-Backbone interact. energy: -0.001 local terms energy: -165.770818 where: bonds (distance) C4'-P energy: -28.311 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -26.499 tors. eta vs tors. theta energy: -52.242 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -585.749654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.749654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.913962 (E_RNA) where: Base-Base interactions energy: -436.108 where: short stacking energy: -165.827 Base-Backbone interact. energy: -0.010 local terms energy: -152.771170 where: bonds (distance) C4'-P energy: -26.783 bonds (distance) P-C4' energy: -23.299 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -20.412 tors. eta vs tors. theta energy: -50.888 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.976 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -583.698591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.698591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.990940 (E_RNA) where: Base-Base interactions energy: -433.112 where: short stacking energy: -168.165 Base-Backbone interact. energy: -0.418 local terms energy: -150.461073 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -23.430 flat angles C4'-P-C4' energy: -35.586 flat angles P-C4'-P energy: -17.814 tors. eta vs tors. theta energy: -49.073 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -583.087090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.087090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.320468 (E_RNA) where: Base-Base interactions energy: -427.694 where: short stacking energy: -164.846 Base-Backbone interact. energy: -0.001 local terms energy: -155.625832 where: bonds (distance) C4'-P energy: -24.763 bonds (distance) P-C4' energy: -29.532 flat angles C4'-P-C4' energy: -27.371 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -51.207 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -523.297241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.297241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.394159 (E_RNA) where: Base-Base interactions energy: -384.065 where: short stacking energy: -142.074 Base-Backbone interact. energy: -1.020 local terms energy: -139.309185 where: bonds (distance) C4'-P energy: -25.313 bonds (distance) P-C4' energy: -26.839 flat angles C4'-P-C4' energy: -26.532 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -39.064 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -555.524818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.524818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.685623 (E_RNA) where: Base-Base interactions energy: -406.439 where: short stacking energy: -151.533 Base-Backbone interact. energy: -0.552 local terms energy: -148.694052 where: bonds (distance) C4'-P energy: -26.982 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -19.090 tors. eta vs tors. theta energy: -46.895 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -497.569755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.569755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.802758 (E_RNA) where: Base-Base interactions energy: -369.211 where: short stacking energy: -137.132 Base-Backbone interact. energy: -0.041 local terms energy: -130.550930 where: bonds (distance) C4'-P energy: -19.700 bonds (distance) P-C4' energy: -28.378 flat angles C4'-P-C4' energy: -29.670 flat angles P-C4'-P energy: -14.184 tors. eta vs tors. theta energy: -38.619 Dist. restrs. and SS energy: 2.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -465.646142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.646142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.818277 (E_RNA) where: Base-Base interactions energy: -345.491 where: short stacking energy: -122.420 Base-Backbone interact. energy: 2.141 local terms energy: -123.468676 where: bonds (distance) C4'-P energy: -30.398 bonds (distance) P-C4' energy: -25.623 flat angles C4'-P-C4' energy: -18.277 flat angles P-C4'-P energy: -11.691 tors. eta vs tors. theta energy: -37.479 Dist. restrs. and SS energy: 1.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -411.217281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.217281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.390568 (E_RNA) where: Base-Base interactions energy: -302.500 where: short stacking energy: -113.396 Base-Backbone interact. energy: -0.151 local terms energy: -113.400136 where: bonds (distance) C4'-P energy: -18.600 bonds (distance) P-C4' energy: -29.719 flat angles C4'-P-C4' energy: -27.460 flat angles P-C4'-P energy: -4.599 tors. eta vs tors. theta energy: -33.022 Dist. restrs. and SS energy: 4.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.661 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -616.829014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.829014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.366558 (E_RNA) where: Base-Base interactions energy: -440.806 where: short stacking energy: -171.669 Base-Backbone interact. energy: -0.007 local terms energy: -176.553608 where: bonds (distance) C4'-P energy: -31.860 bonds (distance) P-C4' energy: -30.689 flat angles C4'-P-C4' energy: -37.189 flat angles P-C4'-P energy: -25.303 tors. eta vs tors. theta energy: -51.512 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -601.439646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.439646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.625227 (E_RNA) where: Base-Base interactions energy: -441.956 where: short stacking energy: -173.915 Base-Backbone interact. energy: -0.001 local terms energy: -159.668789 where: bonds (distance) C4'-P energy: -26.397 bonds (distance) P-C4' energy: -30.154 flat angles C4'-P-C4' energy: -29.362 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -49.430 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -599.281522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.281522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.735676 (E_RNA) where: Base-Base interactions energy: -442.813 where: short stacking energy: -172.883 Base-Backbone interact. energy: -0.004 local terms energy: -156.918758 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -24.886 flat angles C4'-P-C4' energy: -34.422 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -47.957 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -587.332455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.332455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.481214 (E_RNA) where: Base-Base interactions energy: -426.479 where: short stacking energy: -163.390 Base-Backbone interact. energy: 0.258 local terms energy: -161.732465 where: bonds (distance) C4'-P energy: -29.486 bonds (distance) P-C4' energy: -24.493 flat angles C4'-P-C4' energy: -33.660 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -50.531 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.473 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -575.791894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.791894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.363367 (E_RNA) where: Base-Base interactions energy: -423.876 where: short stacking energy: -164.153 Base-Backbone interact. energy: -0.001 local terms energy: -152.486531 where: bonds (distance) C4'-P energy: -18.670 bonds (distance) P-C4' energy: -29.502 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -23.895 tors. eta vs tors. theta energy: -49.466 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -523.733294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.733294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.174592 (E_RNA) where: Base-Base interactions energy: -383.198 where: short stacking energy: -143.530 Base-Backbone interact. energy: 0.010 local terms energy: -142.986652 where: bonds (distance) C4'-P energy: -30.842 bonds (distance) P-C4' energy: -21.726 flat angles C4'-P-C4' energy: -27.198 flat angles P-C4'-P energy: -25.335 tors. eta vs tors. theta energy: -37.885 Dist. restrs. and SS energy: 2.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -545.463302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.463302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.087828 (E_RNA) where: Base-Base interactions energy: -410.935 where: short stacking energy: -153.823 Base-Backbone interact. energy: -0.001 local terms energy: -135.152448 where: bonds (distance) C4'-P energy: -17.310 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -27.412 flat angles P-C4'-P energy: -16.649 tors. eta vs tors. theta energy: -45.164 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -502.593478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.593478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.965961 (E_RNA) where: Base-Base interactions energy: -371.150 where: short stacking energy: -140.833 Base-Backbone interact. energy: -0.009 local terms energy: -132.806725 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -26.080 flat angles C4'-P-C4' energy: -27.835 flat angles P-C4'-P energy: -14.343 tors. eta vs tors. theta energy: -39.784 Dist. restrs. and SS energy: 1.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -456.303664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.303664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.085997 (E_RNA) where: Base-Base interactions energy: -338.264 where: short stacking energy: -123.523 Base-Backbone interact. energy: 0.230 local terms energy: -122.052497 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -17.235 flat angles C4'-P-C4' energy: -27.651 flat angles P-C4'-P energy: -12.934 tors. eta vs tors. theta energy: -39.620 Dist. restrs. and SS energy: 3.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -427.322360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.322360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.829450 (E_RNA) where: Base-Base interactions energy: -322.127 where: short stacking energy: -129.214 Base-Backbone interact. energy: -0.314 local terms energy: -112.652773 where: bonds (distance) C4'-P energy: -17.942 bonds (distance) P-C4' energy: -21.002 flat angles C4'-P-C4' energy: -27.687 flat angles P-C4'-P energy: -9.981 tors. eta vs tors. theta energy: -36.041 Dist. restrs. and SS energy: 6.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.265 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -607.996510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.996510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.304676 (E_RNA) where: Base-Base interactions energy: -443.098 where: short stacking energy: -170.160 Base-Backbone interact. energy: -0.004 local terms energy: -165.203341 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -33.011 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -23.038 tors. eta vs tors. theta energy: -50.472 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -601.968930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.968930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.084426 (E_RNA) where: Base-Base interactions energy: -441.053 where: short stacking energy: -172.791 Base-Backbone interact. energy: -0.005 local terms energy: -161.026415 where: bonds (distance) C4'-P energy: -23.033 bonds (distance) P-C4' energy: -31.879 flat angles C4'-P-C4' energy: -32.268 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -51.009 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -594.412533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.412533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.949914 (E_RNA) where: Base-Base interactions energy: -440.205 where: short stacking energy: -170.302 Base-Backbone interact. energy: -0.001 local terms energy: -154.743693 where: bonds (distance) C4'-P energy: -20.905 bonds (distance) P-C4' energy: -27.436 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -49.960 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -586.954033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.954033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.120681 (E_RNA) where: Base-Base interactions energy: -437.723 where: short stacking energy: -167.918 Base-Backbone interact. energy: -0.012 local terms energy: -149.385740 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -25.195 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -22.932 tors. eta vs tors. theta energy: -50.061 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -582.226143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.226143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.767087 (E_RNA) where: Base-Base interactions energy: -425.733 where: short stacking energy: -165.188 Base-Backbone interact. energy: -0.004 local terms energy: -161.212483 where: bonds (distance) C4'-P energy: -26.138 bonds (distance) P-C4' energy: -22.073 flat angles C4'-P-C4' energy: -33.630 flat angles P-C4'-P energy: -26.533 tors. eta vs tors. theta energy: -52.838 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.182 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -549.362601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.362601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.584498 (E_RNA) where: Base-Base interactions energy: -406.057 where: short stacking energy: -150.394 Base-Backbone interact. energy: -0.009 local terms energy: -144.554262 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -29.226 flat angles C4'-P-C4' energy: -23.855 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: -45.114 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.036 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -495.718844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.718844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.985656 (E_RNA) where: Base-Base interactions energy: -379.463 where: short stacking energy: -143.756 Base-Backbone interact. energy: 1.752 local terms energy: -121.274760 where: bonds (distance) C4'-P energy: -19.960 bonds (distance) P-C4' energy: -18.316 flat angles C4'-P-C4' energy: -28.591 flat angles P-C4'-P energy: -16.535 tors. eta vs tors. theta energy: -37.872 Dist. restrs. and SS energy: 3.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -464.247175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.247175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.829530 (E_RNA) where: Base-Base interactions energy: -337.351 where: short stacking energy: -131.002 Base-Backbone interact. energy: 0.192 local terms energy: -130.670500 where: bonds (distance) C4'-P energy: -29.050 bonds (distance) P-C4' energy: -21.699 flat angles C4'-P-C4' energy: -25.017 flat angles P-C4'-P energy: -19.978 tors. eta vs tors. theta energy: -34.926 Dist. restrs. and SS energy: 3.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -479.266110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.266110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.219107 (E_RNA) where: Base-Base interactions energy: -363.457 where: short stacking energy: -132.581 Base-Backbone interact. energy: -0.402 local terms energy: -118.360853 where: bonds (distance) C4'-P energy: -22.936 bonds (distance) P-C4' energy: -25.691 flat angles C4'-P-C4' energy: -18.968 flat angles P-C4'-P energy: -16.312 tors. eta vs tors. theta energy: -34.453 Dist. restrs. and SS energy: 2.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -443.954685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.954685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.858098 (E_RNA) where: Base-Base interactions energy: -330.459 where: short stacking energy: -121.919 Base-Backbone interact. energy: -0.091 local terms energy: -122.158273 where: bonds (distance) C4'-P energy: -20.088 bonds (distance) P-C4' energy: -25.623 flat angles C4'-P-C4' energy: -24.379 flat angles P-C4'-P energy: -17.528 tors. eta vs tors. theta energy: -34.541 Dist. restrs. and SS energy: 3.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.850 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -610.927339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.927339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.311412 (E_RNA) where: Base-Base interactions energy: -439.530 where: short stacking energy: -174.403 Base-Backbone interact. energy: -0.004 local terms energy: -171.777074 where: bonds (distance) C4'-P energy: -31.299 bonds (distance) P-C4' energy: -30.953 flat angles C4'-P-C4' energy: -34.740 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -50.771 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -602.038027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.038027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.302600 (E_RNA) where: Base-Base interactions energy: -440.219 where: short stacking energy: -170.090 Base-Backbone interact. energy: -0.001 local terms energy: -162.083080 where: bonds (distance) C4'-P energy: -28.495 bonds (distance) P-C4' energy: -24.340 flat angles C4'-P-C4' energy: -33.288 flat angles P-C4'-P energy: -27.109 tors. eta vs tors. theta energy: -48.852 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -601.580140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.580140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.871469 (E_RNA) where: Base-Base interactions energy: -429.046 where: short stacking energy: -165.621 Base-Backbone interact. energy: -0.005 local terms energy: -172.820490 where: bonds (distance) C4'-P energy: -30.910 bonds (distance) P-C4' energy: -31.709 flat angles C4'-P-C4' energy: -32.338 flat angles P-C4'-P energy: -28.526 tors. eta vs tors. theta energy: -49.337 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -581.242895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.242895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.710047 (E_RNA) where: Base-Base interactions energy: -431.144 where: short stacking energy: -165.904 Base-Backbone interact. energy: -0.212 local terms energy: -150.354083 where: bonds (distance) C4'-P energy: -24.979 bonds (distance) P-C4' energy: -30.224 flat angles C4'-P-C4' energy: -27.216 flat angles P-C4'-P energy: -17.958 tors. eta vs tors. theta energy: -49.976 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -580.244512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.244512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.559964 (E_RNA) where: Base-Base interactions energy: -432.097 where: short stacking energy: -166.771 Base-Backbone interact. energy: -0.052 local terms energy: -150.526525 where: bonds (distance) C4'-P energy: -19.547 bonds (distance) P-C4' energy: -27.389 flat angles C4'-P-C4' energy: -33.698 flat angles P-C4'-P energy: -19.638 tors. eta vs tors. theta energy: -50.254 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.116 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -564.259702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.259702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.604991 (E_RNA) where: Base-Base interactions energy: -406.104 where: short stacking energy: -149.727 Base-Backbone interact. energy: -0.241 local terms energy: -158.259231 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -32.612 flat angles C4'-P-C4' energy: -32.525 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -46.442 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -499.590561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.590561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.736400 (E_RNA) where: Base-Base interactions energy: -372.354 where: short stacking energy: -136.438 Base-Backbone interact. energy: -0.287 local terms energy: -128.095349 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -23.027 flat angles C4'-P-C4' energy: -27.002 flat angles P-C4'-P energy: -14.286 tors. eta vs tors. theta energy: -37.421 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -467.020025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.020025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.789097 (E_RNA) where: Base-Base interactions energy: -344.984 where: short stacking energy: -135.728 Base-Backbone interact. energy: 1.244 local terms energy: -125.049376 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -21.637 flat angles C4'-P-C4' energy: -29.570 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: -29.465 Dist. restrs. and SS energy: 1.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -478.672933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.672933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.219309 (E_RNA) where: Base-Base interactions energy: -358.840 where: short stacking energy: -126.838 Base-Backbone interact. energy: -0.013 local terms energy: -122.166652 where: bonds (distance) C4'-P energy: -17.809 bonds (distance) P-C4' energy: -24.476 flat angles C4'-P-C4' energy: -24.272 flat angles P-C4'-P energy: -18.901 tors. eta vs tors. theta energy: -36.709 Dist. restrs. and SS energy: 1.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.800 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -492.085264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.085264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.670770 (E_RNA) where: Base-Base interactions energy: -371.005 where: short stacking energy: -140.850 Base-Backbone interact. energy: 0.107 local terms energy: -125.772217 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -23.715 flat angles C4'-P-C4' energy: -26.125 flat angles P-C4'-P energy: -17.562 tors. eta vs tors. theta energy: -34.263 Dist. restrs. and SS energy: 4.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -606.594442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.594442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.755802 (E_RNA) where: Base-Base interactions energy: -437.798 where: short stacking energy: -165.637 Base-Backbone interact. energy: -0.010 local terms energy: -168.948244 where: bonds (distance) C4'-P energy: -32.453 bonds (distance) P-C4' energy: -24.120 flat angles C4'-P-C4' energy: -34.082 flat angles P-C4'-P energy: -27.485 tors. eta vs tors. theta energy: -50.809 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -601.439565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.439565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.733809 (E_RNA) where: Base-Base interactions energy: -433.435 where: short stacking energy: -165.618 Base-Backbone interact. energy: -0.002 local terms energy: -168.297056 where: bonds (distance) C4'-P energy: -30.589 bonds (distance) P-C4' energy: -31.800 flat angles C4'-P-C4' energy: -29.979 flat angles P-C4'-P energy: -26.932 tors. eta vs tors. theta energy: -48.997 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -602.422711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.422711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.560009 (E_RNA) where: Base-Base interactions energy: -442.937 where: short stacking energy: -171.898 Base-Backbone interact. energy: -0.052 local terms energy: -159.571303 where: bonds (distance) C4'-P energy: -15.718 bonds (distance) P-C4' energy: -34.891 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -25.625 tors. eta vs tors. theta energy: -51.060 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -585.106029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.106029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.306023 (E_RNA) where: Base-Base interactions energy: -421.937 where: short stacking energy: -159.453 Base-Backbone interact. energy: -0.002 local terms energy: -163.367770 where: bonds (distance) C4'-P energy: -28.701 bonds (distance) P-C4' energy: -29.798 flat angles C4'-P-C4' energy: -32.897 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -48.003 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -573.518477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.518477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.990864 (E_RNA) where: Base-Base interactions energy: -423.486 where: short stacking energy: -163.657 Base-Backbone interact. energy: -0.295 local terms energy: -150.209628 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -21.995 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -25.055 tors. eta vs tors. theta energy: -47.575 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -528.102179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.102179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.421691 (E_RNA) where: Base-Base interactions energy: -389.813 where: short stacking energy: -136.961 Base-Backbone interact. energy: -0.623 local terms energy: -137.985980 where: bonds (distance) C4'-P energy: -19.571 bonds (distance) P-C4' energy: -29.805 flat angles C4'-P-C4' energy: -29.201 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -36.482 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -549.486917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.486917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.083304 (E_RNA) where: Base-Base interactions energy: -407.414 where: short stacking energy: -148.010 Base-Backbone interact. energy: -0.007 local terms energy: -146.037637 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -21.867 flat angles C4'-P-C4' energy: -34.261 flat angles P-C4'-P energy: -22.881 tors. eta vs tors. theta energy: -44.785 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.376 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -501.228575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.228575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.395476 (E_RNA) where: Base-Base interactions energy: -366.521 where: short stacking energy: -138.701 Base-Backbone interact. energy: -0.022 local terms energy: -137.212167 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -26.396 flat angles C4'-P-C4' energy: -28.408 flat angles P-C4'-P energy: -18.380 tors. eta vs tors. theta energy: -38.431 Dist. restrs. and SS energy: 2.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -447.976876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.976876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.657698 (E_RNA) where: Base-Base interactions energy: -330.130 where: short stacking energy: -116.946 Base-Backbone interact. energy: 3.733 local terms energy: -123.261018 where: bonds (distance) C4'-P energy: -31.360 bonds (distance) P-C4' energy: -21.481 flat angles C4'-P-C4' energy: -21.808 flat angles P-C4'-P energy: -14.335 tors. eta vs tors. theta energy: -34.277 Dist. restrs. and SS energy: 1.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -474.778585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.778585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.809617 (E_RNA) where: Base-Base interactions energy: -352.082 where: short stacking energy: -130.369 Base-Backbone interact. energy: 0.139 local terms energy: -127.866186 where: bonds (distance) C4'-P energy: -26.594 bonds (distance) P-C4' energy: -19.856 flat angles C4'-P-C4' energy: -30.002 flat angles P-C4'-P energy: -15.256 tors. eta vs tors. theta energy: -36.159 Dist. restrs. and SS energy: 5.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -610.335881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.335881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.412285 (E_RNA) where: Base-Base interactions energy: -442.058 where: short stacking energy: -168.137 Base-Backbone interact. energy: -0.008 local terms energy: -168.347175 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -31.607 flat angles C4'-P-C4' energy: -32.234 flat angles P-C4'-P energy: -26.691 tors. eta vs tors. theta energy: -52.691 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -614.067582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.067582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.297828 (E_RNA) where: Base-Base interactions energy: -445.671 where: short stacking energy: -174.715 Base-Backbone interact. energy: -0.156 local terms energy: -168.470725 where: bonds (distance) C4'-P energy: -27.376 bonds (distance) P-C4' energy: -29.021 flat angles C4'-P-C4' energy: -33.973 flat angles P-C4'-P energy: -26.171 tors. eta vs tors. theta energy: -51.929 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -590.441433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.441433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.665888 (E_RNA) where: Base-Base interactions energy: -432.218 where: short stacking energy: -168.258 Base-Backbone interact. energy: -0.123 local terms energy: -158.324696 where: bonds (distance) C4'-P energy: -29.310 bonds (distance) P-C4' energy: -22.653 flat angles C4'-P-C4' energy: -32.253 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -49.202 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -590.404578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.404578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.609254 (E_RNA) where: Base-Base interactions energy: -432.692 where: short stacking energy: -166.451 Base-Backbone interact. energy: -0.282 local terms energy: -157.635401 where: bonds (distance) C4'-P energy: -29.161 bonds (distance) P-C4' energy: -25.056 flat angles C4'-P-C4' energy: -28.929 flat angles P-C4'-P energy: -24.260 tors. eta vs tors. theta energy: -50.229 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -574.096219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.096219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.214309 (E_RNA) where: Base-Base interactions energy: -436.371 where: short stacking energy: -172.913 Base-Backbone interact. energy: -0.003 local terms energy: -137.932864 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -19.446 flat angles C4'-P-C4' energy: -28.033 flat angles P-C4'-P energy: -18.118 tors. eta vs tors. theta energy: -48.692 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -533.127137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.127137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.882043 (E_RNA) where: Base-Base interactions energy: -400.496 where: short stacking energy: -151.763 Base-Backbone interact. energy: 2.026 local terms energy: -135.412498 where: bonds (distance) C4'-P energy: -13.961 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -33.086 flat angles P-C4'-P energy: -21.598 tors. eta vs tors. theta energy: -39.961 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -512.547421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.547421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.466789 (E_RNA) where: Base-Base interactions energy: -386.100 where: short stacking energy: -145.874 Base-Backbone interact. energy: 0.013 local terms energy: -128.380575 where: bonds (distance) C4'-P energy: -16.438 bonds (distance) P-C4' energy: -30.826 flat angles C4'-P-C4' energy: -25.603 flat angles P-C4'-P energy: -20.066 tors. eta vs tors. theta energy: -35.447 Dist. restrs. and SS energy: 1.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -538.973134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.973134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.262910 (E_RNA) where: Base-Base interactions energy: -399.955 where: short stacking energy: -148.856 Base-Backbone interact. energy: -0.262 local terms energy: -139.656770 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -26.791 flat angles C4'-P-C4' energy: -28.726 flat angles P-C4'-P energy: -17.473 tors. eta vs tors. theta energy: -43.550 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.610 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -485.604447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.604447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.772612 (E_RNA) where: Base-Base interactions energy: -365.155 where: short stacking energy: -130.576 Base-Backbone interact. energy: 0.073 local terms energy: -122.690824 where: bonds (distance) C4'-P energy: -21.064 bonds (distance) P-C4' energy: -27.434 flat angles C4'-P-C4' energy: -23.058 flat angles P-C4'-P energy: -13.663 tors. eta vs tors. theta energy: -37.472 Dist. restrs. and SS energy: 2.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -457.671028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.671028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.511635 (E_RNA) where: Base-Base interactions energy: -331.103 where: short stacking energy: -124.105 Base-Backbone interact. energy: -0.053 local terms energy: -129.355584 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -28.014 flat angles C4'-P-C4' energy: -25.979 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -33.511 Dist. restrs. and SS energy: 2.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -604.763836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.763836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.876549 (E_RNA) where: Base-Base interactions energy: -439.208 where: short stacking energy: -170.886 Base-Backbone interact. energy: -0.003 local terms energy: -165.666219 where: bonds (distance) C4'-P energy: -30.604 bonds (distance) P-C4' energy: -21.595 flat angles C4'-P-C4' energy: -34.325 flat angles P-C4'-P energy: -26.350 tors. eta vs tors. theta energy: -52.792 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -615.254298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.254298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.558120 (E_RNA) where: Base-Base interactions energy: -448.941 where: short stacking energy: -178.437 Base-Backbone interact. energy: -0.007 local terms energy: -166.610347 where: bonds (distance) C4'-P energy: -22.420 bonds (distance) P-C4' energy: -33.232 flat angles C4'-P-C4' energy: -33.515 flat angles P-C4'-P energy: -25.155 tors. eta vs tors. theta energy: -52.288 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -588.278691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.278691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.392007 (E_RNA) where: Base-Base interactions energy: -428.421 where: short stacking energy: -162.928 Base-Backbone interact. energy: 0.263 local terms energy: -160.234298 where: bonds (distance) C4'-P energy: -28.775 bonds (distance) P-C4' energy: -22.270 flat angles C4'-P-C4' energy: -34.920 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -51.964 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -575.607562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.607562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.651830 (E_RNA) where: Base-Base interactions energy: -429.510 where: short stacking energy: -167.181 Base-Backbone interact. energy: -0.001 local terms energy: -146.480571 where: bonds (distance) C4'-P energy: -17.449 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -28.804 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -49.367 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -584.454565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.454565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.697563 (E_RNA) where: Base-Base interactions energy: -433.022 where: short stacking energy: -165.537 Base-Backbone interact. energy: -0.001 local terms energy: -151.674853 where: bonds (distance) C4'-P energy: -26.136 bonds (distance) P-C4' energy: -24.676 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: -50.137 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -526.502031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.502031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.008403 (E_RNA) where: Base-Base interactions energy: -396.496 where: short stacking energy: -153.132 Base-Backbone interact. energy: 0.057 local terms energy: -131.569339 where: bonds (distance) C4'-P energy: -19.241 bonds (distance) P-C4' energy: -26.616 flat angles C4'-P-C4' energy: -24.308 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -39.352 Dist. restrs. and SS energy: 1.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -501.078451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.078451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.964499 (E_RNA) where: Base-Base interactions energy: -360.594 where: short stacking energy: -130.337 Base-Backbone interact. energy: -0.426 local terms energy: -142.944764 where: bonds (distance) C4'-P energy: -27.932 bonds (distance) P-C4' energy: -19.658 flat angles C4'-P-C4' energy: -33.328 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -38.356 Dist. restrs. and SS energy: 2.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -535.755085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.755085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.282457 (E_RNA) where: Base-Base interactions energy: -399.236 where: short stacking energy: -145.814 Base-Backbone interact. energy: -0.134 local terms energy: -136.912533 where: bonds (distance) C4'-P energy: -20.606 bonds (distance) P-C4' energy: -21.202 flat angles C4'-P-C4' energy: -24.241 flat angles P-C4'-P energy: -22.365 tors. eta vs tors. theta energy: -48.499 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -479.648798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.648798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.444492 (E_RNA) where: Base-Base interactions energy: -358.921 where: short stacking energy: -128.020 Base-Backbone interact. energy: -0.402 local terms energy: -122.121536 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -17.842 flat angles C4'-P-C4' energy: -29.017 flat angles P-C4'-P energy: -15.287 tors. eta vs tors. theta energy: -36.882 Dist. restrs. and SS energy: 1.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -456.660378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.660378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.145702 (E_RNA) where: Base-Base interactions energy: -352.985 where: short stacking energy: -126.565 Base-Backbone interact. energy: 1.457 local terms energy: -111.618097 where: bonds (distance) C4'-P energy: -19.242 bonds (distance) P-C4' energy: -14.660 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -13.772 tors. eta vs tors. theta energy: -34.923 Dist. restrs. and SS energy: 6.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -610.736524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.736524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.191252 (E_RNA) where: Base-Base interactions energy: -442.599 where: short stacking energy: -174.466 Base-Backbone interact. energy: -0.280 local terms energy: -168.312793 where: bonds (distance) C4'-P energy: -29.932 bonds (distance) P-C4' energy: -26.276 flat angles C4'-P-C4' energy: -34.772 flat angles P-C4'-P energy: -27.075 tors. eta vs tors. theta energy: -50.258 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -600.946976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.946976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.989256 (E_RNA) where: Base-Base interactions energy: -435.029 where: short stacking energy: -169.343 Base-Backbone interact. energy: -0.001 local terms energy: -165.959374 where: bonds (distance) C4'-P energy: -28.631 bonds (distance) P-C4' energy: -28.845 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -25.157 tors. eta vs tors. theta energy: -51.019 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -583.545839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.545839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.712668 (E_RNA) where: Base-Base interactions energy: -430.957 where: short stacking energy: -165.065 Base-Backbone interact. energy: -0.004 local terms energy: -152.751287 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -21.553 flat angles C4'-P-C4' energy: -34.446 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: -51.017 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -586.565683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.565683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.699732 (E_RNA) where: Base-Base interactions energy: -432.381 where: short stacking energy: -163.132 Base-Backbone interact. energy: -0.010 local terms energy: -154.308762 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -23.911 flat angles C4'-P-C4' energy: -32.502 flat angles P-C4'-P energy: -22.828 tors. eta vs tors. theta energy: -48.749 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -580.745989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.745989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.007419 (E_RNA) where: Base-Base interactions energy: -418.436 where: short stacking energy: -162.017 Base-Backbone interact. energy: -0.000 local terms energy: -162.571769 where: bonds (distance) C4'-P energy: -28.242 bonds (distance) P-C4' energy: -27.553 flat angles C4'-P-C4' energy: -33.641 flat angles P-C4'-P energy: -24.965 tors. eta vs tors. theta energy: -48.171 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -534.906547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.906547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.363840 (E_RNA) where: Base-Base interactions energy: -398.079 where: short stacking energy: -156.623 Base-Backbone interact. energy: -0.005 local terms energy: -138.464471 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -19.790 flat angles C4'-P-C4' energy: -33.745 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -41.475 Dist. restrs. and SS energy: 1.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -557.776456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.776456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.306420 (E_RNA) where: Base-Base interactions energy: -406.874 where: short stacking energy: -158.646 Base-Backbone interact. energy: -0.301 local terms energy: -151.130872 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -31.985 flat angles C4'-P-C4' energy: -26.419 flat angles P-C4'-P energy: -19.204 tors. eta vs tors. theta energy: -48.107 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -498.042096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.042096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.113519 (E_RNA) where: Base-Base interactions energy: -369.544 where: short stacking energy: -127.959 Base-Backbone interact. energy: -0.794 local terms energy: -130.776234 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -26.771 flat angles P-C4'-P energy: -11.938 tors. eta vs tors. theta energy: -39.746 Dist. restrs. and SS energy: 3.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -495.506909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.506909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.786407 (E_RNA) where: Base-Base interactions energy: -390.495 where: short stacking energy: -147.188 Base-Backbone interact. energy: -0.470 local terms energy: -105.821305 where: bonds (distance) C4'-P energy: -11.385 bonds (distance) P-C4' energy: -17.676 flat angles C4'-P-C4' energy: -25.360 flat angles P-C4'-P energy: -14.414 tors. eta vs tors. theta energy: -36.986 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -448.394928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.394928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.505143 (E_RNA) where: Base-Base interactions energy: -317.222 where: short stacking energy: -121.966 Base-Backbone interact. energy: -0.012 local terms energy: -134.481117 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -26.732 flat angles C4'-P-C4' energy: -31.066 flat angles P-C4'-P energy: -18.273 tors. eta vs tors. theta energy: -35.723 Dist. restrs. and SS energy: 3.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -614.071155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.071155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.429320 (E_RNA) where: Base-Base interactions energy: -448.001 where: short stacking energy: -175.285 Base-Backbone interact. energy: -0.000 local terms energy: -166.427854 where: bonds (distance) C4'-P energy: -32.726 bonds (distance) P-C4' energy: -27.630 flat angles C4'-P-C4' energy: -34.500 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -50.075 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -600.231236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.231236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.345308 (E_RNA) where: Base-Base interactions energy: -439.599 where: short stacking energy: -169.629 Base-Backbone interact. energy: -0.402 local terms energy: -160.344559 where: bonds (distance) C4'-P energy: -25.950 bonds (distance) P-C4' energy: -28.292 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -24.824 tors. eta vs tors. theta energy: -51.095 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -598.810567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.810567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.270631 (E_RNA) where: Base-Base interactions energy: -433.428 where: short stacking energy: -170.790 Base-Backbone interact. energy: -0.001 local terms energy: -165.842482 where: bonds (distance) C4'-P energy: -30.671 bonds (distance) P-C4' energy: -29.650 flat angles C4'-P-C4' energy: -32.974 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -50.078 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -593.211815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.211815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.527427 (E_RNA) where: Base-Base interactions energy: -440.342 where: short stacking energy: -168.514 Base-Backbone interact. energy: 0.790 local terms energy: -153.975085 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -19.941 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -27.576 tors. eta vs tors. theta energy: -50.340 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -580.790491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.790491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.016935 (E_RNA) where: Base-Base interactions energy: -427.246 where: short stacking energy: -164.329 Base-Backbone interact. energy: -0.001 local terms energy: -153.769502 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -24.410 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -50.352 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -577.895599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.895599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.285225 (E_RNA) where: Base-Base interactions energy: -423.769 where: short stacking energy: -163.428 Base-Backbone interact. energy: -0.017 local terms energy: -156.165479 where: bonds (distance) C4'-P energy: -26.397 bonds (distance) P-C4' energy: -23.889 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -23.648 tors. eta vs tors. theta energy: -50.792 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.666 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -518.985438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.985438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.840533 (E_RNA) where: Base-Base interactions energy: -388.183 where: short stacking energy: -139.952 Base-Backbone interact. energy: 0.151 local terms energy: -131.808432 where: bonds (distance) C4'-P energy: -19.754 bonds (distance) P-C4' energy: -28.004 flat angles C4'-P-C4' energy: -27.125 flat angles P-C4'-P energy: -19.306 tors. eta vs tors. theta energy: -37.618 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -490.398000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.398000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.307117 (E_RNA) where: Base-Base interactions energy: -359.628 where: short stacking energy: -136.867 Base-Backbone interact. energy: -0.163 local terms energy: -139.516126 where: bonds (distance) C4'-P energy: -19.501 bonds (distance) P-C4' energy: -31.432 flat angles C4'-P-C4' energy: -25.685 flat angles P-C4'-P energy: -21.858 tors. eta vs tors. theta energy: -41.040 Dist. restrs. and SS energy: 8.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -489.636157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.636157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.550100 (E_RNA) where: Base-Base interactions energy: -361.558 where: short stacking energy: -134.054 Base-Backbone interact. energy: -0.665 local terms energy: -129.327223 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -21.606 flat angles C4'-P-C4' energy: -21.820 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -38.027 Dist. restrs. and SS energy: 1.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -441.662794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.662794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.517522 (E_RNA) where: Base-Base interactions energy: -346.442 where: short stacking energy: -129.892 Base-Backbone interact. energy: -0.663 local terms energy: -110.480883 where: bonds (distance) C4'-P energy: -18.397 bonds (distance) P-C4' energy: -23.424 flat angles C4'-P-C4' energy: -21.014 flat angles P-C4'-P energy: -18.421 tors. eta vs tors. theta energy: -29.226 Dist. restrs. and SS energy: 15.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -610.993825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.993825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.004139 (E_RNA) where: Base-Base interactions energy: -441.506 where: short stacking energy: -168.877 Base-Backbone interact. energy: -0.002 local terms energy: -169.496638 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -30.762 flat angles C4'-P-C4' energy: -34.910 flat angles P-C4'-P energy: -26.248 tors. eta vs tors. theta energy: -51.768 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -599.780589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.780589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.951618 (E_RNA) where: Base-Base interactions energy: -429.849 where: short stacking energy: -164.156 Base-Backbone interact. energy: -0.010 local terms energy: -170.093002 where: bonds (distance) C4'-P energy: -29.376 bonds (distance) P-C4' energy: -28.767 flat angles C4'-P-C4' energy: -33.971 flat angles P-C4'-P energy: -27.138 tors. eta vs tors. theta energy: -50.840 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -599.368114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.368114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.514083 (E_RNA) where: Base-Base interactions energy: -441.529 where: short stacking energy: -176.488 Base-Backbone interact. energy: -0.000 local terms energy: -157.984876 where: bonds (distance) C4'-P energy: -22.968 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -33.085 flat angles P-C4'-P energy: -26.805 tors. eta vs tors. theta energy: -49.263 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -584.829505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.829505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.064722 (E_RNA) where: Base-Base interactions energy: -423.753 where: short stacking energy: -168.812 Base-Backbone interact. energy: -0.001 local terms energy: -161.311118 where: bonds (distance) C4'-P energy: -25.957 bonds (distance) P-C4' energy: -29.496 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -24.369 tors. eta vs tors. theta energy: -50.010 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -580.167997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.167997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.240467 (E_RNA) where: Base-Base interactions energy: -429.212 where: short stacking energy: -170.701 Base-Backbone interact. energy: -0.096 local terms energy: -151.993694 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -19.814 tors. eta vs tors. theta energy: -47.587 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.061 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -571.936497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.936497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.116009 (E_RNA) where: Base-Base interactions energy: -422.743 where: short stacking energy: -162.131 Base-Backbone interact. energy: -0.017 local terms energy: -149.356586 where: bonds (distance) C4'-P energy: -18.053 bonds (distance) P-C4' energy: -30.265 flat angles C4'-P-C4' energy: -26.838 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -51.645 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -522.509447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.509447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.762882 (E_RNA) where: Base-Base interactions energy: -388.744 where: short stacking energy: -143.867 Base-Backbone interact. energy: 1.415 local terms energy: -136.433771 where: bonds (distance) C4'-P energy: -22.473 bonds (distance) P-C4' energy: -27.975 flat angles C4'-P-C4' energy: -30.527 flat angles P-C4'-P energy: -19.410 tors. eta vs tors. theta energy: -36.049 Dist. restrs. and SS energy: 1.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -508.053681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.053681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.830284 (E_RNA) where: Base-Base interactions energy: -379.262 where: short stacking energy: -138.432 Base-Backbone interact. energy: -0.300 local terms energy: -130.267974 where: bonds (distance) C4'-P energy: -15.729 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -27.497 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -43.299 Dist. restrs. and SS energy: 1.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -491.623761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.623761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.247991 (E_RNA) where: Base-Base interactions energy: -355.437 where: short stacking energy: -132.464 Base-Backbone interact. energy: -0.789 local terms energy: -136.021912 where: bonds (distance) C4'-P energy: -25.139 bonds (distance) P-C4' energy: -21.108 flat angles C4'-P-C4' energy: -27.964 flat angles P-C4'-P energy: -21.746 tors. eta vs tors. theta energy: -40.065 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -427.566904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.566904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.289795 (E_RNA) where: Base-Base interactions energy: -315.050 where: short stacking energy: -119.048 Base-Backbone interact. energy: 2.080 local terms energy: -120.319923 where: bonds (distance) C4'-P energy: -16.910 bonds (distance) P-C4' energy: -24.177 flat angles C4'-P-C4' energy: -27.876 flat angles P-C4'-P energy: -16.356 tors. eta vs tors. theta energy: -35.001 Dist. restrs. and SS energy: 5.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -607.684103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.684103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.956202 (E_RNA) where: Base-Base interactions energy: -440.623 where: short stacking energy: -171.312 Base-Backbone interact. energy: 0.140 local terms energy: -167.473266 where: bonds (distance) C4'-P energy: -29.067 bonds (distance) P-C4' energy: -27.872 flat angles C4'-P-C4' energy: -32.698 flat angles P-C4'-P energy: -26.746 tors. eta vs tors. theta energy: -51.091 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -607.298782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.298782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.620172 (E_RNA) where: Base-Base interactions energy: -442.204 where: short stacking energy: -173.369 Base-Backbone interact. energy: -0.000 local terms energy: -165.415636 where: bonds (distance) C4'-P energy: -30.640 bonds (distance) P-C4' energy: -33.043 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: -49.732 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -599.319441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.319441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.557463 (E_RNA) where: Base-Base interactions energy: -441.498 where: short stacking energy: -174.165 Base-Backbone interact. energy: -0.002 local terms energy: -158.057354 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -28.035 flat angles C4'-P-C4' energy: -30.315 flat angles P-C4'-P energy: -26.121 tors. eta vs tors. theta energy: -49.103 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -591.193224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.193224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.747962 (E_RNA) where: Base-Base interactions energy: -434.810 where: short stacking energy: -171.832 Base-Backbone interact. energy: -0.012 local terms energy: -156.926578 where: bonds (distance) C4'-P energy: -27.624 bonds (distance) P-C4' energy: -28.531 flat angles C4'-P-C4' energy: -29.989 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -48.949 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -583.838033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.838033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.971339 (E_RNA) where: Base-Base interactions energy: -429.773 where: short stacking energy: -167.645 Base-Backbone interact. energy: -0.004 local terms energy: -154.785673 where: bonds (distance) C4'-P energy: -21.025 bonds (distance) P-C4' energy: -26.724 flat angles C4'-P-C4' energy: -34.294 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -51.009 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.592 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -589.700051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.700051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.948147 (E_RNA) where: Base-Base interactions energy: -438.981 where: short stacking energy: -170.835 Base-Backbone interact. energy: -0.005 local terms energy: -150.962398 where: bonds (distance) C4'-P energy: -14.838 bonds (distance) P-C4' energy: -26.808 flat angles C4'-P-C4' energy: -32.303 flat angles P-C4'-P energy: -25.789 tors. eta vs tors. theta energy: -51.224 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -504.121930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.121930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.932756 (E_RNA) where: Base-Base interactions energy: -376.995 where: short stacking energy: -138.611 Base-Backbone interact. energy: 1.714 local terms energy: -130.651127 where: bonds (distance) C4'-P energy: -22.531 bonds (distance) P-C4' energy: -24.795 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -12.866 tors. eta vs tors. theta energy: -39.358 Dist. restrs. and SS energy: 1.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -510.219170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.219170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.563325 (E_RNA) where: Base-Base interactions energy: -385.359 where: short stacking energy: -140.891 Base-Backbone interact. energy: -0.633 local terms energy: -124.571050 where: bonds (distance) C4'-P energy: -21.922 bonds (distance) P-C4' energy: -24.269 flat angles C4'-P-C4' energy: -22.615 flat angles P-C4'-P energy: -19.168 tors. eta vs tors. theta energy: -36.598 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -501.961910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.961910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.168349 (E_RNA) where: Base-Base interactions energy: -362.830 where: short stacking energy: -138.199 Base-Backbone interact. energy: -0.065 local terms energy: -144.964784 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -34.075 flat angles C4'-P-C4' energy: -26.378 flat angles P-C4'-P energy: -17.216 tors. eta vs tors. theta energy: -44.200 Dist. restrs. and SS energy: 5.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.692 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -452.919754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.919754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.938729 (E_RNA) where: Base-Base interactions energy: -334.600 where: short stacking energy: -119.644 Base-Backbone interact. energy: 0.998 local terms energy: -122.336894 where: bonds (distance) C4'-P energy: -28.747 bonds (distance) P-C4' energy: -18.805 flat angles C4'-P-C4' energy: -25.868 flat angles P-C4'-P energy: -17.858 tors. eta vs tors. theta energy: -31.058 Dist. restrs. and SS energy: 3.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -607.332756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.332756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.426664 (E_RNA) where: Base-Base interactions energy: -442.626 where: short stacking energy: -172.945 Base-Backbone interact. energy: -0.122 local terms energy: -164.678299 where: bonds (distance) C4'-P energy: -28.592 bonds (distance) P-C4' energy: -30.589 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -51.157 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -595.438503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.438503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.667254 (E_RNA) where: Base-Base interactions energy: -437.483 where: short stacking energy: -168.426 Base-Backbone interact. energy: -0.003 local terms energy: -159.658401 where: bonds (distance) C4'-P energy: -29.473 bonds (distance) P-C4' energy: -27.941 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -50.145 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.477 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -589.967036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.967036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.125506 (E_RNA) where: Base-Base interactions energy: -434.531 where: short stacking energy: -170.975 Base-Backbone interact. energy: -0.011 local terms energy: -155.583317 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -28.349 flat angles C4'-P-C4' energy: -30.348 flat angles P-C4'-P energy: -22.855 tors. eta vs tors. theta energy: -48.612 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -592.797306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.797306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.168385 (E_RNA) where: Base-Base interactions energy: -434.205 where: short stacking energy: -168.923 Base-Backbone interact. energy: -0.108 local terms energy: -158.855709 where: bonds (distance) C4'-P energy: -29.074 bonds (distance) P-C4' energy: -29.140 flat angles C4'-P-C4' energy: -32.149 flat angles P-C4'-P energy: -16.641 tors. eta vs tors. theta energy: -51.852 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -595.300671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.300671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.510040 (E_RNA) where: Base-Base interactions energy: -437.323 where: short stacking energy: -167.836 Base-Backbone interact. energy: -0.001 local terms energy: -158.703772 where: bonds (distance) C4'-P energy: -28.112 bonds (distance) P-C4' energy: -26.637 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -50.205 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.517 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -568.206673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.206673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.388690 (E_RNA) where: Base-Base interactions energy: -420.418 where: short stacking energy: -160.128 Base-Backbone interact. energy: -0.138 local terms energy: -147.912674 where: bonds (distance) C4'-P energy: -16.900 bonds (distance) P-C4' energy: -30.062 flat angles C4'-P-C4' energy: -29.407 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -49.897 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -516.740779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.740779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.351520 (E_RNA) where: Base-Base interactions energy: -383.126 where: short stacking energy: -143.151 Base-Backbone interact. energy: -0.760 local terms energy: -133.466088 where: bonds (distance) C4'-P energy: -21.649 bonds (distance) P-C4' energy: -27.338 flat angles C4'-P-C4' energy: -25.938 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -38.977 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -513.485621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.485621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.199657 (E_RNA) where: Base-Base interactions energy: -380.314 where: short stacking energy: -143.228 Base-Backbone interact. energy: -0.046 local terms energy: -133.840202 where: bonds (distance) C4'-P energy: -21.188 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -17.121 tors. eta vs tors. theta energy: -37.683 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -497.472962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.472962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.892246 (E_RNA) where: Base-Base interactions energy: -372.230 where: short stacking energy: -134.126 Base-Backbone interact. energy: 1.820 local terms energy: -130.003906 where: bonds (distance) C4'-P energy: -20.240 bonds (distance) P-C4' energy: -27.690 flat angles C4'-P-C4' energy: -27.814 flat angles P-C4'-P energy: -17.689 tors. eta vs tors. theta energy: -36.571 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.522 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -448.666430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.666430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.013988 (E_RNA) where: Base-Base interactions energy: -337.144 where: short stacking energy: -130.138 Base-Backbone interact. energy: 0.119 local terms energy: -118.988305 where: bonds (distance) C4'-P energy: -17.695 bonds (distance) P-C4' energy: -26.732 flat angles C4'-P-C4' energy: -25.942 flat angles P-C4'-P energy: -15.922 tors. eta vs tors. theta energy: -32.697 Dist. restrs. and SS energy: 7.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -617.812357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.812357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.978952 (E_RNA) where: Base-Base interactions energy: -445.175 where: short stacking energy: -171.584 Base-Backbone interact. energy: -0.000 local terms energy: -172.803898 where: bonds (distance) C4'-P energy: -28.952 bonds (distance) P-C4' energy: -32.300 flat angles C4'-P-C4' energy: -34.149 flat angles P-C4'-P energy: -27.036 tors. eta vs tors. theta energy: -50.367 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -597.337196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.337196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.674799 (E_RNA) where: Base-Base interactions energy: -438.056 where: short stacking energy: -171.860 Base-Backbone interact. energy: -0.002 local terms energy: -159.616425 where: bonds (distance) C4'-P energy: -27.792 bonds (distance) P-C4' energy: -25.784 flat angles C4'-P-C4' energy: -32.965 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: -49.871 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -596.454532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.454532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.506760 (E_RNA) where: Base-Base interactions energy: -435.567 where: short stacking energy: -169.304 Base-Backbone interact. energy: -0.002 local terms energy: -160.938436 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -29.953 flat angles C4'-P-C4' energy: -33.478 flat angles P-C4'-P energy: -24.047 tors. eta vs tors. theta energy: -49.300 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -591.984237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.984237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.154696 (E_RNA) where: Base-Base interactions energy: -427.429 where: short stacking energy: -164.403 Base-Backbone interact. energy: -0.159 local terms energy: -164.566390 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -34.806 flat angles C4'-P-C4' energy: -29.165 flat angles P-C4'-P energy: -23.365 tors. eta vs tors. theta energy: -50.524 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -581.957499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.957499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.182180 (E_RNA) where: Base-Base interactions energy: -438.004 where: short stacking energy: -169.270 Base-Backbone interact. energy: -0.280 local terms energy: -143.898439 where: bonds (distance) C4'-P energy: -16.613 bonds (distance) P-C4' energy: -26.606 flat angles C4'-P-C4' energy: -25.826 flat angles P-C4'-P energy: -23.919 tors. eta vs tors. theta energy: -50.933 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -512.854532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.854532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.293664 (E_RNA) where: Base-Base interactions energy: -380.376 where: short stacking energy: -138.481 Base-Backbone interact. energy: -0.389 local terms energy: -132.528711 where: bonds (distance) C4'-P energy: -18.682 bonds (distance) P-C4' energy: -25.994 flat angles C4'-P-C4' energy: -29.791 flat angles P-C4'-P energy: -18.921 tors. eta vs tors. theta energy: -39.139 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -566.864216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.864216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.406956 (E_RNA) where: Base-Base interactions energy: -420.765 where: short stacking energy: -161.551 Base-Backbone interact. energy: -0.326 local terms energy: -147.361314 where: bonds (distance) C4'-P energy: -24.697 bonds (distance) P-C4' energy: -29.810 flat angles C4'-P-C4' energy: -28.206 flat angles P-C4'-P energy: -17.934 tors. eta vs tors. theta energy: -46.715 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.045 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -524.915724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.915724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.150216 (E_RNA) where: Base-Base interactions energy: -388.255 where: short stacking energy: -140.281 Base-Backbone interact. energy: 0.856 local terms energy: -139.900039 where: bonds (distance) C4'-P energy: -15.317 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -30.432 flat angles P-C4'-P energy: -24.616 tors. eta vs tors. theta energy: -43.250 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.150 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -490.918420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.918420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.218447 (E_RNA) where: Base-Base interactions energy: -369.232 where: short stacking energy: -137.809 Base-Backbone interact. energy: 4.955 local terms energy: -128.941469 where: bonds (distance) C4'-P energy: -20.894 bonds (distance) P-C4' energy: -24.521 flat angles C4'-P-C4' energy: -22.990 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -37.852 Dist. restrs. and SS energy: 2.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -452.316981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.316981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.718786 (E_RNA) where: Base-Base interactions energy: -342.302 where: short stacking energy: -125.105 Base-Backbone interact. energy: -0.496 local terms energy: -112.920690 where: bonds (distance) C4'-P energy: -21.445 bonds (distance) P-C4' energy: -15.128 flat angles C4'-P-C4' energy: -24.739 flat angles P-C4'-P energy: -16.497 tors. eta vs tors. theta energy: -35.111 Dist. restrs. and SS energy: 3.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -602.754355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.754355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.039194 (E_RNA) where: Base-Base interactions energy: -441.350 where: short stacking energy: -172.279 Base-Backbone interact. energy: -0.001 local terms energy: -161.688031 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -27.112 flat angles C4'-P-C4' energy: -34.225 flat angles P-C4'-P energy: -24.044 tors. eta vs tors. theta energy: -50.251 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -603.236325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.236325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.415689 (E_RNA) where: Base-Base interactions energy: -432.896 where: short stacking energy: -170.232 Base-Backbone interact. energy: -0.000 local terms energy: -170.518976 where: bonds (distance) C4'-P energy: -29.710 bonds (distance) P-C4' energy: -29.630 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -29.062 tors. eta vs tors. theta energy: -50.538 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -596.316142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.316142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.468731 (E_RNA) where: Base-Base interactions energy: -427.703 where: short stacking energy: -168.064 Base-Backbone interact. energy: -0.002 local terms energy: -168.763447 where: bonds (distance) C4'-P energy: -26.650 bonds (distance) P-C4' energy: -30.567 flat angles C4'-P-C4' energy: -35.428 flat angles P-C4'-P energy: -26.440 tors. eta vs tors. theta energy: -49.678 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -585.540410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.540410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.809098 (E_RNA) where: Base-Base interactions energy: -438.206 where: short stacking energy: -162.703 Base-Backbone interact. energy: -0.001 local terms energy: -149.984248 where: bonds (distance) C4'-P energy: -28.471 bonds (distance) P-C4' energy: -21.199 flat angles C4'-P-C4' energy: -28.201 flat angles P-C4'-P energy: -22.513 tors. eta vs tors. theta energy: -49.600 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.383 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -579.271568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.271568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.699909 (E_RNA) where: Base-Base interactions energy: -433.416 where: short stacking energy: -163.959 Base-Backbone interact. energy: -0.043 local terms energy: -146.240741 where: bonds (distance) C4'-P energy: -22.182 bonds (distance) P-C4' energy: -28.862 flat angles C4'-P-C4' energy: -27.311 flat angles P-C4'-P energy: -18.840 tors. eta vs tors. theta energy: -49.045 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -503.807972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.807972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.757111 (E_RNA) where: Base-Base interactions energy: -373.483 where: short stacking energy: -138.661 Base-Backbone interact. energy: 2.400 local terms energy: -135.673943 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -23.406 flat angles C4'-P-C4' energy: -27.622 flat angles P-C4'-P energy: -23.053 tors. eta vs tors. theta energy: -37.089 Dist. restrs. and SS energy: 2.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -538.833171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.833171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.129088 (E_RNA) where: Base-Base interactions energy: -399.060 where: short stacking energy: -151.953 Base-Backbone interact. energy: -0.008 local terms energy: -144.320991 where: bonds (distance) C4'-P energy: -23.809 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -32.507 flat angles P-C4'-P energy: -18.160 tors. eta vs tors. theta energy: -44.278 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.261 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -547.781501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.781501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.286402 (E_RNA) where: Base-Base interactions energy: -386.709 where: short stacking energy: -138.461 Base-Backbone interact. energy: -0.012 local terms energy: -161.565866 where: bonds (distance) C4'-P energy: -27.653 bonds (distance) P-C4' energy: -30.134 flat angles C4'-P-C4' energy: -32.801 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: -47.260 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -456.201936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.201936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.536551 (E_RNA) where: Base-Base interactions energy: -331.831 where: short stacking energy: -119.621 Base-Backbone interact. energy: 1.200 local terms energy: -127.904960 where: bonds (distance) C4'-P energy: -27.354 bonds (distance) P-C4' energy: -24.183 flat angles C4'-P-C4' energy: -25.524 flat angles P-C4'-P energy: -14.988 tors. eta vs tors. theta energy: -35.856 Dist. restrs. and SS energy: 2.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -464.640500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.640500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.185285 (E_RNA) where: Base-Base interactions energy: -346.102 where: short stacking energy: -131.468 Base-Backbone interact. energy: -0.484 local terms energy: -122.598871 where: bonds (distance) C4'-P energy: -21.988 bonds (distance) P-C4' energy: -23.439 flat angles C4'-P-C4' energy: -25.168 flat angles P-C4'-P energy: -15.949 tors. eta vs tors. theta energy: -36.055 Dist. restrs. and SS energy: 4.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -607.257498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.257498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.382249 (E_RNA) where: Base-Base interactions energy: -448.856 where: short stacking energy: -172.595 Base-Backbone interact. energy: -0.001 local terms energy: -158.524775 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -29.472 flat angles C4'-P-C4' energy: -31.321 flat angles P-C4'-P energy: -24.243 tors. eta vs tors. theta energy: -50.308 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -597.407617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.407617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.444326 (E_RNA) where: Base-Base interactions energy: -435.694 where: short stacking energy: -164.746 Base-Backbone interact. energy: -0.002 local terms energy: -161.748254 where: bonds (distance) C4'-P energy: -26.507 bonds (distance) P-C4' energy: -28.748 flat angles C4'-P-C4' energy: -34.281 flat angles P-C4'-P energy: -22.649 tors. eta vs tors. theta energy: -49.562 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -593.454591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.454591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.911105 (E_RNA) where: Base-Base interactions energy: -434.033 where: short stacking energy: -169.596 Base-Backbone interact. energy: -0.005 local terms energy: -160.165644 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -26.865 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -23.532 tors. eta vs tors. theta energy: -52.127 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -592.468210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.468210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.887782 (E_RNA) where: Base-Base interactions energy: -443.431 where: short stacking energy: -175.880 Base-Backbone interact. energy: -0.246 local terms energy: -149.211523 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -25.682 flat angles C4'-P-C4' energy: -29.278 flat angles P-C4'-P energy: -20.452 tors. eta vs tors. theta energy: -47.723 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -586.664164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.664164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.808784 (E_RNA) where: Base-Base interactions energy: -435.753 where: short stacking energy: -166.236 Base-Backbone interact. energy: -0.001 local terms energy: -151.055644 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -27.273 flat angles C4'-P-C4' energy: -29.822 flat angles P-C4'-P energy: -24.339 tors. eta vs tors. theta energy: -48.260 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -550.667311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.667311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.965414 (E_RNA) where: Base-Base interactions energy: -412.779 where: short stacking energy: -155.053 Base-Backbone interact. energy: -0.494 local terms energy: -141.507589 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -25.194 flat angles C4'-P-C4' energy: -27.365 flat angles P-C4'-P energy: -19.924 tors. eta vs tors. theta energy: -41.584 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.816 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -503.942024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.942024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.593443 (E_RNA) where: Base-Base interactions energy: -375.605 where: short stacking energy: -138.318 Base-Backbone interact. energy: -1.424 local terms energy: -127.565335 where: bonds (distance) C4'-P energy: -25.205 bonds (distance) P-C4' energy: -21.941 flat angles C4'-P-C4' energy: -25.141 flat angles P-C4'-P energy: -16.783 tors. eta vs tors. theta energy: -38.495 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -570.909971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.909971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.212341 (E_RNA) where: Base-Base interactions energy: -425.492 where: short stacking energy: -159.795 Base-Backbone interact. energy: 1.422 local terms energy: -147.186249 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -24.058 flat angles C4'-P-C4' energy: -30.587 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -49.769 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -463.088921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.088921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.561571 (E_RNA) where: Base-Base interactions energy: -347.066 where: short stacking energy: -126.917 Base-Backbone interact. energy: -0.518 local terms energy: -117.976819 where: bonds (distance) C4'-P energy: -12.640 bonds (distance) P-C4' energy: -21.598 flat angles C4'-P-C4' energy: -28.956 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -34.513 Dist. restrs. and SS energy: 2.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -475.408554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.408554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.296228 (E_RNA) where: Base-Base interactions energy: -358.321 where: short stacking energy: -133.128 Base-Backbone interact. energy: 0.001 local terms energy: -121.975658 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -23.023 flat angles C4'-P-C4' energy: -21.983 flat angles P-C4'-P energy: -17.028 tors. eta vs tors. theta energy: -34.991 Dist. restrs. and SS energy: 4.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -607.932099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.932099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.555619 (E_RNA) where: Base-Base interactions energy: -437.443 where: short stacking energy: -168.314 Base-Backbone interact. energy: -0.000 local terms energy: -171.112446 where: bonds (distance) C4'-P energy: -30.664 bonds (distance) P-C4' energy: -31.671 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -24.697 tors. eta vs tors. theta energy: -52.424 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -599.510238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.510238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.594080 (E_RNA) where: Base-Base interactions energy: -438.137 where: short stacking energy: -174.358 Base-Backbone interact. energy: -0.164 local terms energy: -161.292578 where: bonds (distance) C4'-P energy: -26.499 bonds (distance) P-C4' energy: -31.365 flat angles C4'-P-C4' energy: -33.237 flat angles P-C4'-P energy: -20.125 tors. eta vs tors. theta energy: -50.067 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -601.506589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.506589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.751519 (E_RNA) where: Base-Base interactions energy: -437.731 where: short stacking energy: -169.999 Base-Backbone interact. energy: -0.041 local terms energy: -164.279232 where: bonds (distance) C4'-P energy: -30.641 bonds (distance) P-C4' energy: -28.007 flat angles C4'-P-C4' energy: -31.217 flat angles P-C4'-P energy: -24.303 tors. eta vs tors. theta energy: -50.113 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -580.960696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.960696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.227831 (E_RNA) where: Base-Base interactions energy: -425.497 where: short stacking energy: -165.334 Base-Backbone interact. energy: -0.001 local terms energy: -155.730356 where: bonds (distance) C4'-P energy: -26.099 bonds (distance) P-C4' energy: -32.242 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -46.609 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -585.310712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.310712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.610236 (E_RNA) where: Base-Base interactions energy: -429.402 where: short stacking energy: -166.349 Base-Backbone interact. energy: -0.005 local terms energy: -156.203584 where: bonds (distance) C4'-P energy: -28.942 bonds (distance) P-C4' energy: -21.921 flat angles C4'-P-C4' energy: -28.972 flat angles P-C4'-P energy: -25.914 tors. eta vs tors. theta energy: -50.454 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -557.979247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.979247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.412617 (E_RNA) where: Base-Base interactions energy: -407.798 where: short stacking energy: -156.044 Base-Backbone interact. energy: -0.386 local terms energy: -150.431875 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -26.253 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -23.881 tors. eta vs tors. theta energy: -43.558 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -568.458029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.458029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.625991 (E_RNA) where: Base-Base interactions energy: -421.125 where: short stacking energy: -154.816 Base-Backbone interact. energy: -0.130 local terms energy: -147.547364 where: bonds (distance) C4'-P energy: -17.590 bonds (distance) P-C4' energy: -29.345 flat angles C4'-P-C4' energy: -28.296 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -49.319 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -506.308649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.308649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.546548 (E_RNA) where: Base-Base interactions energy: -372.856 where: short stacking energy: -142.009 Base-Backbone interact. energy: 0.178 local terms energy: -134.868547 where: bonds (distance) C4'-P energy: -16.984 bonds (distance) P-C4' energy: -29.649 flat angles C4'-P-C4' energy: -32.205 flat angles P-C4'-P energy: -19.129 tors. eta vs tors. theta energy: -36.902 Dist. restrs. and SS energy: 1.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -478.148174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.148174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.482876 (E_RNA) where: Base-Base interactions energy: -354.821 where: short stacking energy: -142.252 Base-Backbone interact. energy: 0.425 local terms energy: -127.086759 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -15.147 flat angles C4'-P-C4' energy: -23.731 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -40.899 Dist. restrs. and SS energy: 3.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -491.267936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.267936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.494893 (E_RNA) where: Base-Base interactions energy: -366.323 where: short stacking energy: -135.196 Base-Backbone interact. energy: -0.503 local terms energy: -126.668732 where: bonds (distance) C4'-P energy: -13.721 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -23.565 flat angles P-C4'-P energy: -19.922 tors. eta vs tors. theta energy: -41.569 Dist. restrs. and SS energy: 2.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -600.313842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.313842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.679214 (E_RNA) where: Base-Base interactions energy: -435.715 where: short stacking energy: -168.242 Base-Backbone interact. energy: -0.002 local terms energy: -164.961989 where: bonds (distance) C4'-P energy: -25.391 bonds (distance) P-C4' energy: -31.531 flat angles C4'-P-C4' energy: -31.000 flat angles P-C4'-P energy: -25.833 tors. eta vs tors. theta energy: -51.208 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -604.177253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.177253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.520386 (E_RNA) where: Base-Base interactions energy: -436.627 where: short stacking energy: -168.764 Base-Backbone interact. energy: -0.001 local terms energy: -167.892986 where: bonds (distance) C4'-P energy: -29.249 bonds (distance) P-C4' energy: -29.700 flat angles C4'-P-C4' energy: -33.877 flat angles P-C4'-P energy: -26.710 tors. eta vs tors. theta energy: -48.358 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -594.861389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.861389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.937362 (E_RNA) where: Base-Base interactions energy: -438.381 where: short stacking energy: -171.019 Base-Backbone interact. energy: -0.010 local terms energy: -158.049531 where: bonds (distance) C4'-P energy: -26.414 bonds (distance) P-C4' energy: -27.363 flat angles C4'-P-C4' energy: -29.591 flat angles P-C4'-P energy: -25.219 tors. eta vs tors. theta energy: -49.462 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.504 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -589.651248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.651248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.846446 (E_RNA) where: Base-Base interactions energy: -431.750 where: short stacking energy: -168.894 Base-Backbone interact. energy: -0.001 local terms energy: -158.095154 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -33.192 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -48.657 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -570.726041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.726041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.855052 (E_RNA) where: Base-Base interactions energy: -427.366 where: short stacking energy: -165.706 Base-Backbone interact. energy: -0.002 local terms energy: -143.487199 where: bonds (distance) C4'-P energy: -20.856 bonds (distance) P-C4' energy: -21.297 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -50.615 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -568.840848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.840848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.890801 (E_RNA) where: Base-Base interactions energy: -422.726 where: short stacking energy: -158.112 Base-Backbone interact. energy: -0.047 local terms energy: -146.117672 where: bonds (distance) C4'-P energy: -25.959 bonds (distance) P-C4' energy: -17.728 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -24.073 tors. eta vs tors. theta energy: -49.722 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -534.767968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.767968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.559216 (E_RNA) where: Base-Base interactions energy: -388.401 where: short stacking energy: -152.515 Base-Backbone interact. energy: 0.787 local terms energy: -147.944580 where: bonds (distance) C4'-P energy: -23.479 bonds (distance) P-C4' energy: -32.008 flat angles C4'-P-C4' energy: -32.013 flat angles P-C4'-P energy: -17.113 tors. eta vs tors. theta energy: -43.332 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -494.595990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.595990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.996659 (E_RNA) where: Base-Base interactions energy: -371.124 where: short stacking energy: -143.451 Base-Backbone interact. energy: 0.317 local terms energy: -126.189954 where: bonds (distance) C4'-P energy: -15.229 bonds (distance) P-C4' energy: -22.717 flat angles C4'-P-C4' energy: -28.276 flat angles P-C4'-P energy: -21.020 tors. eta vs tors. theta energy: -38.948 Dist. restrs. and SS energy: 2.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -493.756584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.756584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.799388 (E_RNA) where: Base-Base interactions energy: -371.984 where: short stacking energy: -134.759 Base-Backbone interact. energy: -0.016 local terms energy: -124.800221 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -26.610 flat angles C4'-P-C4' energy: -22.162 flat angles P-C4'-P energy: -19.694 tors. eta vs tors. theta energy: -32.667 Dist. restrs. and SS energy: 3.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -473.285151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.285151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.321741 (E_RNA) where: Base-Base interactions energy: -352.082 where: short stacking energy: -129.946 Base-Backbone interact. energy: -0.177 local terms energy: -123.062672 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -21.421 flat angles C4'-P-C4' energy: -18.061 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -39.536 Dist. restrs. and SS energy: 2.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -614.233712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.233712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.438578 (E_RNA) where: Base-Base interactions energy: -448.174 where: short stacking energy: -177.374 Base-Backbone interact. energy: -0.002 local terms energy: -166.262687 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -29.576 flat angles C4'-P-C4' energy: -32.597 flat angles P-C4'-P energy: -26.510 tors. eta vs tors. theta energy: -50.211 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -603.998390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.998390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.168240 (E_RNA) where: Base-Base interactions energy: -440.924 where: short stacking energy: -168.755 Base-Backbone interact. energy: -0.000 local terms energy: -163.244010 where: bonds (distance) C4'-P energy: -31.667 bonds (distance) P-C4' energy: -28.825 flat angles C4'-P-C4' energy: -31.403 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -47.741 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -588.230964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.230964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.513835 (E_RNA) where: Base-Base interactions energy: -434.887 where: short stacking energy: -167.889 Base-Backbone interact. energy: -0.001 local terms energy: -153.625410 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -27.507 flat angles C4'-P-C4' energy: -29.829 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -48.628 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -587.604428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.604428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.058348 (E_RNA) where: Base-Base interactions energy: -429.156 where: short stacking energy: -166.003 Base-Backbone interact. energy: -0.001 local terms energy: -158.901257 where: bonds (distance) C4'-P energy: -27.036 bonds (distance) P-C4' energy: -26.112 flat angles C4'-P-C4' energy: -33.827 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -50.105 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -578.944840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.944840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.202908 (E_RNA) where: Base-Base interactions energy: -426.197 where: short stacking energy: -162.146 Base-Backbone interact. energy: 1.194 local terms energy: -154.200570 where: bonds (distance) C4'-P energy: -20.997 bonds (distance) P-C4' energy: -29.462 flat angles C4'-P-C4' energy: -30.206 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -49.596 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -577.245431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.245431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.346624 (E_RNA) where: Base-Base interactions energy: -424.714 where: short stacking energy: -161.556 Base-Backbone interact. energy: -0.487 local terms energy: -152.145655 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -29.766 flat angles C4'-P-C4' energy: -27.908 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -49.355 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -510.931483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.931483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.441675 (E_RNA) where: Base-Base interactions energy: -370.881 where: short stacking energy: -136.822 Base-Backbone interact. energy: -0.250 local terms energy: -141.310870 where: bonds (distance) C4'-P energy: -31.930 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -29.907 flat angles P-C4'-P energy: -18.625 tors. eta vs tors. theta energy: -34.241 Dist. restrs. and SS energy: 1.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -538.005520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.005520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.239825 (E_RNA) where: Base-Base interactions energy: -398.431 where: short stacking energy: -147.754 Base-Backbone interact. energy: -0.043 local terms energy: -140.403883 where: bonds (distance) C4'-P energy: -22.965 bonds (distance) P-C4' energy: -27.362 flat angles C4'-P-C4' energy: -28.025 flat angles P-C4'-P energy: -17.611 tors. eta vs tors. theta energy: -44.441 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.639 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -471.813981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.813981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.737134 (E_RNA) where: Base-Base interactions energy: -352.999 where: short stacking energy: -133.277 Base-Backbone interact. energy: -0.414 local terms energy: -122.324149 where: bonds (distance) C4'-P energy: -15.660 bonds (distance) P-C4' energy: -18.546 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -19.914 tors. eta vs tors. theta energy: -37.778 Dist. restrs. and SS energy: 3.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -472.669379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.669379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.068869 (E_RNA) where: Base-Base interactions energy: -356.014 where: short stacking energy: -139.166 Base-Backbone interact. energy: -0.018 local terms energy: -120.036754 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -23.668 flat angles P-C4'-P energy: -15.931 tors. eta vs tors. theta energy: -32.397 Dist. restrs. and SS energy: 3.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -611.096121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.096121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.148324 (E_RNA) where: Base-Base interactions energy: -449.795 where: short stacking energy: -173.884 Base-Backbone interact. energy: -0.003 local terms energy: -161.349560 where: bonds (distance) C4'-P energy: -30.190 bonds (distance) P-C4' energy: -22.991 flat angles C4'-P-C4' energy: -35.736 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -49.424 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -601.969121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.969121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.200014 (E_RNA) where: Base-Base interactions energy: -438.436 where: short stacking energy: -171.774 Base-Backbone interact. energy: -0.002 local terms energy: -163.762658 where: bonds (distance) C4'-P energy: -30.243 bonds (distance) P-C4' energy: -28.321 flat angles C4'-P-C4' energy: -32.007 flat angles P-C4'-P energy: -24.689 tors. eta vs tors. theta energy: -48.502 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -591.789222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.789222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.940717 (E_RNA) where: Base-Base interactions energy: -435.617 where: short stacking energy: -169.959 Base-Backbone interact. energy: -0.198 local terms energy: -156.698706 where: bonds (distance) C4'-P energy: -22.410 bonds (distance) P-C4' energy: -28.464 flat angles C4'-P-C4' energy: -32.464 flat angles P-C4'-P energy: -24.063 tors. eta vs tors. theta energy: -49.298 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.573 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -574.256116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.256116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.517944 (E_RNA) where: Base-Base interactions energy: -410.949 where: short stacking energy: -155.000 Base-Backbone interact. energy: -0.041 local terms energy: -163.527785 where: bonds (distance) C4'-P energy: -29.307 bonds (distance) P-C4' energy: -32.836 flat angles C4'-P-C4' energy: -32.194 flat angles P-C4'-P energy: -20.031 tors. eta vs tors. theta energy: -49.161 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -579.359122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.359122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.709139 (E_RNA) where: Base-Base interactions energy: -430.128 where: short stacking energy: -166.750 Base-Backbone interact. energy: -0.290 local terms energy: -149.291131 where: bonds (distance) C4'-P energy: -24.594 bonds (distance) P-C4' energy: -23.380 flat angles C4'-P-C4' energy: -31.037 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -48.900 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -507.863735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.863735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.715947 (E_RNA) where: Base-Base interactions energy: -365.718 where: short stacking energy: -133.170 Base-Backbone interact. energy: -0.093 local terms energy: -143.904756 where: bonds (distance) C4'-P energy: -25.368 bonds (distance) P-C4' energy: -32.023 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -19.602 tors. eta vs tors. theta energy: -36.613 Dist. restrs. and SS energy: 1.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -570.000894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.000894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.756725 (E_RNA) where: Base-Base interactions energy: -424.353 where: short stacking energy: -165.097 Base-Backbone interact. energy: -0.123 local terms energy: -146.280643 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -24.464 flat angles C4'-P-C4' energy: -28.147 flat angles P-C4'-P energy: -15.800 tors. eta vs tors. theta energy: -50.372 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -506.451147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.451147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.847959 (E_RNA) where: Base-Base interactions energy: -373.304 where: short stacking energy: -136.130 Base-Backbone interact. energy: -0.387 local terms energy: -134.156377 where: bonds (distance) C4'-P energy: -20.456 bonds (distance) P-C4' energy: -30.311 flat angles C4'-P-C4' energy: -28.432 flat angles P-C4'-P energy: -15.957 tors. eta vs tors. theta energy: -39.001 Dist. restrs. and SS energy: 1.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -526.806610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.806610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.272602 (E_RNA) where: Base-Base interactions energy: -400.442 where: short stacking energy: -149.566 Base-Backbone interact. energy: 0.286 local terms energy: -127.882360 where: bonds (distance) C4'-P energy: -15.783 bonds (distance) P-C4' energy: -25.557 flat angles C4'-P-C4' energy: -25.250 flat angles P-C4'-P energy: -18.439 tors. eta vs tors. theta energy: -42.853 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.766 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -465.309486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.309486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.373292 (E_RNA) where: Base-Base interactions energy: -358.856 where: short stacking energy: -125.962 Base-Backbone interact. energy: 2.725 local terms energy: -113.242185 where: bonds (distance) C4'-P energy: -13.414 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -21.345 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: -32.415 Dist. restrs. and SS energy: 4.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -605.903750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.903750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.015286 (E_RNA) where: Base-Base interactions energy: -453.174 where: short stacking energy: -176.766 Base-Backbone interact. energy: -0.002 local terms energy: -152.839700 where: bonds (distance) C4'-P energy: -19.469 bonds (distance) P-C4' energy: -27.565 flat angles C4'-P-C4' energy: -30.381 flat angles P-C4'-P energy: -26.289 tors. eta vs tors. theta energy: -49.136 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -604.870444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.870444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.076073 (E_RNA) where: Base-Base interactions energy: -435.424 where: short stacking energy: -171.271 Base-Backbone interact. energy: -0.001 local terms energy: -169.650988 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -29.177 flat angles C4'-P-C4' energy: -35.077 flat angles P-C4'-P energy: -29.339 tors. eta vs tors. theta energy: -51.561 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -591.244900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.244900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.344672 (E_RNA) where: Base-Base interactions energy: -431.374 where: short stacking energy: -162.191 Base-Backbone interact. energy: -0.001 local terms energy: -159.969141 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -28.037 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -24.072 tors. eta vs tors. theta energy: -50.357 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -582.900407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.900407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.995833 (E_RNA) where: Base-Base interactions energy: -424.329 where: short stacking energy: -163.133 Base-Backbone interact. energy: -0.002 local terms energy: -158.667657 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -29.139 flat angles C4'-P-C4' energy: -29.029 flat angles P-C4'-P energy: -22.322 tors. eta vs tors. theta energy: -52.722 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -575.790950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.790950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.509266 (E_RNA) where: Base-Base interactions energy: -424.436 where: short stacking energy: -169.317 Base-Backbone interact. energy: -0.001 local terms energy: -152.072299 where: bonds (distance) C4'-P energy: -20.170 bonds (distance) P-C4' energy: -27.062 flat angles C4'-P-C4' energy: -32.089 flat angles P-C4'-P energy: -23.876 tors. eta vs tors. theta energy: -48.875 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -508.410690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.410690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.479285 (E_RNA) where: Base-Base interactions energy: -366.178 where: short stacking energy: -131.156 Base-Backbone interact. energy: -0.377 local terms energy: -143.924232 where: bonds (distance) C4'-P energy: -24.940 bonds (distance) P-C4' energy: -28.840 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -19.551 tors. eta vs tors. theta energy: -40.057 Dist. restrs. and SS energy: 2.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -520.590907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.590907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.742997 (E_RNA) where: Base-Base interactions energy: -382.017 where: short stacking energy: -144.510 Base-Backbone interact. energy: 1.594 local terms energy: -140.320424 where: bonds (distance) C4'-P energy: -20.183 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -39.197 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -566.819007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.819007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.482616 (E_RNA) where: Base-Base interactions energy: -423.553 where: short stacking energy: -169.409 Base-Backbone interact. energy: -0.002 local terms energy: -143.927456 where: bonds (distance) C4'-P energy: -23.724 bonds (distance) P-C4' energy: -23.814 flat angles C4'-P-C4' energy: -29.209 flat angles P-C4'-P energy: -17.425 tors. eta vs tors. theta energy: -49.756 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -540.966673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.966673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.394297 (E_RNA) where: Base-Base interactions energy: -400.802 where: short stacking energy: -141.092 Base-Backbone interact. energy: -0.142 local terms energy: -140.744252 where: bonds (distance) C4'-P energy: -23.143 bonds (distance) P-C4' energy: -19.848 flat angles C4'-P-C4' energy: -29.747 flat angles P-C4'-P energy: -24.402 tors. eta vs tors. theta energy: -43.605 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -494.242649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.242649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.311324 (E_RNA) where: Base-Base interactions energy: -363.262 where: short stacking energy: -137.932 Base-Backbone interact. energy: -2.690 local terms energy: -130.359205 where: bonds (distance) C4'-P energy: -19.971 bonds (distance) P-C4' energy: -24.744 flat angles C4'-P-C4' energy: -24.432 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -38.613 Dist. restrs. and SS energy: 2.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -618.504217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.504217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.794341 (E_RNA) where: Base-Base interactions energy: -446.328 where: short stacking energy: -179.486 Base-Backbone interact. energy: -0.002 local terms energy: -172.464568 where: bonds (distance) C4'-P energy: -30.400 bonds (distance) P-C4' energy: -30.543 flat angles C4'-P-C4' energy: -32.794 flat angles P-C4'-P energy: -27.051 tors. eta vs tors. theta energy: -51.678 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -601.131835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.131835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.391257 (E_RNA) where: Base-Base interactions energy: -434.520 where: short stacking energy: -170.707 Base-Backbone interact. energy: -0.001 local terms energy: -166.870983 where: bonds (distance) C4'-P energy: -30.217 bonds (distance) P-C4' energy: -28.550 flat angles C4'-P-C4' energy: -33.775 flat angles P-C4'-P energy: -24.805 tors. eta vs tors. theta energy: -49.523 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -588.088128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.088128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.244396 (E_RNA) where: Base-Base interactions energy: -436.065 where: short stacking energy: -168.575 Base-Backbone interact. energy: -0.011 local terms energy: -152.980323 where: bonds (distance) C4'-P energy: -22.967 bonds (distance) P-C4' energy: -28.480 flat angles C4'-P-C4' energy: -27.422 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -51.281 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.812 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -589.823142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.823142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.943193 (E_RNA) where: Base-Base interactions energy: -435.732 where: short stacking energy: -166.500 Base-Backbone interact. energy: -0.001 local terms energy: -154.210822 where: bonds (distance) C4'-P energy: -18.374 bonds (distance) P-C4' energy: -30.682 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -24.943 tors. eta vs tors. theta energy: -49.158 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -579.947323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.947323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.098933 (E_RNA) where: Base-Base interactions energy: -431.607 where: short stacking energy: -164.843 Base-Backbone interact. energy: -0.001 local terms energy: -148.748437 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -26.712 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -49.306 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -531.332395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.332395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.814033 (E_RNA) where: Base-Base interactions energy: -398.958 where: short stacking energy: -146.640 Base-Backbone interact. energy: -0.883 local terms energy: -131.972833 where: bonds (distance) C4'-P energy: -14.441 bonds (distance) P-C4' energy: -23.416 flat angles C4'-P-C4' energy: -31.832 flat angles P-C4'-P energy: -20.955 tors. eta vs tors. theta energy: -41.329 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -498.145772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.145772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.273599 (E_RNA) where: Base-Base interactions energy: -357.166 where: short stacking energy: -141.907 Base-Backbone interact. energy: -0.292 local terms energy: -143.815981 where: bonds (distance) C4'-P energy: -29.912 bonds (distance) P-C4' energy: -28.475 flat angles C4'-P-C4' energy: -29.414 flat angles P-C4'-P energy: -18.151 tors. eta vs tors. theta energy: -37.863 Dist. restrs. and SS energy: 3.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -539.268863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.268863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.594641 (E_RNA) where: Base-Base interactions energy: -404.870 where: short stacking energy: -151.928 Base-Backbone interact. energy: 0.045 local terms energy: -135.718794 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -22.525 flat angles C4'-P-C4' energy: -25.852 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -43.269 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.949 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -553.800952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.800952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.207603 (E_RNA) where: Base-Base interactions energy: -411.946 where: short stacking energy: -158.489 Base-Backbone interact. energy: -0.009 local terms energy: -142.253164 where: bonds (distance) C4'-P energy: -22.172 bonds (distance) P-C4' energy: -21.242 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -20.203 tors. eta vs tors. theta energy: -48.763 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -482.743344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.743344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.163210 (E_RNA) where: Base-Base interactions energy: -355.087 where: short stacking energy: -137.759 Base-Backbone interact. energy: 0.401 local terms energy: -129.476596 where: bonds (distance) C4'-P energy: -21.222 bonds (distance) P-C4' energy: -22.711 flat angles C4'-P-C4' energy: -28.767 flat angles P-C4'-P energy: -17.650 tors. eta vs tors. theta energy: -39.126 Dist. restrs. and SS energy: 1.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -612.691326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.691326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.875371 (E_RNA) where: Base-Base interactions energy: -445.257 where: short stacking energy: -173.396 Base-Backbone interact. energy: -0.000 local terms energy: -167.618008 where: bonds (distance) C4'-P energy: -26.902 bonds (distance) P-C4' energy: -31.893 flat angles C4'-P-C4' energy: -33.132 flat angles P-C4'-P energy: -25.475 tors. eta vs tors. theta energy: -50.216 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -605.419891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.419891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.745768 (E_RNA) where: Base-Base interactions energy: -443.762 where: short stacking energy: -172.917 Base-Backbone interact. energy: -0.001 local terms energy: -161.983420 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -27.720 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -26.084 tors. eta vs tors. theta energy: -50.978 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -596.406944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.406944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.505591 (E_RNA) where: Base-Base interactions energy: -432.401 where: short stacking energy: -167.344 Base-Backbone interact. energy: -0.004 local terms energy: -164.100020 where: bonds (distance) C4'-P energy: -30.860 bonds (distance) P-C4' energy: -33.668 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -19.592 tors. eta vs tors. theta energy: -48.105 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -585.546931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.546931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.891456 (E_RNA) where: Base-Base interactions energy: -435.979 where: short stacking energy: -167.964 Base-Backbone interact. energy: -0.004 local terms energy: -149.908778 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -24.872 flat angles C4'-P-C4' energy: -23.640 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -48.848 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -573.342947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.342947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.810656 (E_RNA) where: Base-Base interactions energy: -434.629 where: short stacking energy: -167.496 Base-Backbone interact. energy: -0.002 local terms energy: -141.058177 where: bonds (distance) C4'-P energy: -28.560 bonds (distance) P-C4' energy: -21.034 flat angles C4'-P-C4' energy: -25.498 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -47.757 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.879 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -522.812240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.812240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.212786 (E_RNA) where: Base-Base interactions energy: -379.621 where: short stacking energy: -142.805 Base-Backbone interact. energy: 4.183 local terms energy: -148.774087 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -26.214 flat angles C4'-P-C4' energy: -33.386 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: -41.727 Dist. restrs. and SS energy: 1.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -551.848777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.848777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.102300 (E_RNA) where: Base-Base interactions energy: -413.935 where: short stacking energy: -151.518 Base-Backbone interact. energy: -0.141 local terms energy: -139.340069 where: bonds (distance) C4'-P energy: -21.724 bonds (distance) P-C4' energy: -19.011 flat angles C4'-P-C4' energy: -32.324 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -44.652 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.314 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -500.374315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.374315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.086559 (E_RNA) where: Base-Base interactions energy: -363.549 where: short stacking energy: -140.733 Base-Backbone interact. energy: -0.440 local terms energy: -139.097370 where: bonds (distance) C4'-P energy: -32.052 bonds (distance) P-C4' energy: -28.959 flat angles C4'-P-C4' energy: -26.698 flat angles P-C4'-P energy: -14.612 tors. eta vs tors. theta energy: -36.776 Dist. restrs. and SS energy: 2.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -566.433196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.433196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.925950 (E_RNA) where: Base-Base interactions energy: -425.719 where: short stacking energy: -165.384 Base-Backbone interact. energy: 0.182 local terms energy: -141.389214 where: bonds (distance) C4'-P energy: -19.121 bonds (distance) P-C4' energy: -26.035 flat angles C4'-P-C4' energy: -25.953 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -48.812 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -485.668771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.668771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.950413 (E_RNA) where: Base-Base interactions energy: -362.842 where: short stacking energy: -137.437 Base-Backbone interact. energy: -1.210 local terms energy: -122.898593 where: bonds (distance) C4'-P energy: -22.260 bonds (distance) P-C4' energy: -20.799 flat angles C4'-P-C4' energy: -25.586 flat angles P-C4'-P energy: -19.542 tors. eta vs tors. theta energy: -34.711 Dist. restrs. and SS energy: 1.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -608.355615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.355615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.370723 (E_RNA) where: Base-Base interactions energy: -446.446 where: short stacking energy: -170.944 Base-Backbone interact. energy: -0.004 local terms energy: -161.920988 where: bonds (distance) C4'-P energy: -29.008 bonds (distance) P-C4' energy: -29.161 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -48.592 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -602.204674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.204674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.428387 (E_RNA) where: Base-Base interactions energy: -439.713 where: short stacking energy: -170.953 Base-Backbone interact. energy: -0.163 local terms energy: -162.552335 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -29.701 flat angles C4'-P-C4' energy: -33.336 flat angles P-C4'-P energy: -25.975 tors. eta vs tors. theta energy: -48.958 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -594.363132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.363132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.612116 (E_RNA) where: Base-Base interactions energy: -440.819 where: short stacking energy: -170.985 Base-Backbone interact. energy: -0.001 local terms energy: -153.792457 where: bonds (distance) C4'-P energy: -21.785 bonds (distance) P-C4' energy: -28.327 flat angles C4'-P-C4' energy: -29.759 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -52.515 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -587.220902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.220902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.662982 (E_RNA) where: Base-Base interactions energy: -433.128 where: short stacking energy: -167.406 Base-Backbone interact. energy: -0.005 local terms energy: -154.530340 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -21.818 flat angles C4'-P-C4' energy: -34.079 flat angles P-C4'-P energy: -23.278 tors. eta vs tors. theta energy: -50.578 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -584.778958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.778958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.929965 (E_RNA) where: Base-Base interactions energy: -430.994 where: short stacking energy: -164.820 Base-Backbone interact. energy: -0.005 local terms energy: -153.930504 where: bonds (distance) C4'-P energy: -22.709 bonds (distance) P-C4' energy: -26.007 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: -50.394 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -552.966857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.966857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.504832 (E_RNA) where: Base-Base interactions energy: -407.561 where: short stacking energy: -153.001 Base-Backbone interact. energy: 0.232 local terms energy: -147.970343 where: bonds (distance) C4'-P energy: -27.417 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -32.490 flat angles P-C4'-P energy: -21.870 tors. eta vs tors. theta energy: -41.678 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.795 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -505.746753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.746753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.545250 (E_RNA) where: Base-Base interactions energy: -376.185 where: short stacking energy: -135.255 Base-Backbone interact. energy: 2.756 local terms energy: -133.116239 where: bonds (distance) C4'-P energy: -19.114 bonds (distance) P-C4' energy: -29.652 flat angles C4'-P-C4' energy: -28.253 flat angles P-C4'-P energy: -20.210 tors. eta vs tors. theta energy: -35.887 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -573.075920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.075920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.357244 (E_RNA) where: Base-Base interactions energy: -422.662 where: short stacking energy: -163.729 Base-Backbone interact. energy: -0.124 local terms energy: -150.570884 where: bonds (distance) C4'-P energy: -26.757 bonds (distance) P-C4' energy: -26.347 flat angles C4'-P-C4' energy: -28.825 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -46.027 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -482.092766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.092766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.714027 (E_RNA) where: Base-Base interactions energy: -354.073 where: short stacking energy: -127.327 Base-Backbone interact. energy: -1.097 local terms energy: -131.543516 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -25.801 flat angles C4'-P-C4' energy: -28.993 flat angles P-C4'-P energy: -20.101 tors. eta vs tors. theta energy: -32.542 Dist. restrs. and SS energy: 4.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -481.592754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.592754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.224646 (E_RNA) where: Base-Base interactions energy: -357.672 where: short stacking energy: -127.061 Base-Backbone interact. energy: 1.227 local terms energy: -125.779745 where: bonds (distance) C4'-P energy: -21.584 bonds (distance) P-C4' energy: -25.760 flat angles C4'-P-C4' energy: -21.320 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -33.735 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -606.973647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.973647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.586682 (E_RNA) where: Base-Base interactions energy: -431.316 where: short stacking energy: -169.759 Base-Backbone interact. energy: -0.079 local terms energy: -176.191873 where: bonds (distance) C4'-P energy: -29.727 bonds (distance) P-C4' energy: -35.216 flat angles C4'-P-C4' energy: -35.411 flat angles P-C4'-P energy: -26.820 tors. eta vs tors. theta energy: -49.017 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -613.903111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.903111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.937409 (E_RNA) where: Base-Base interactions energy: -447.883 where: short stacking energy: -176.690 Base-Backbone interact. energy: -0.240 local terms energy: -165.814532 where: bonds (distance) C4'-P energy: -33.757 bonds (distance) P-C4' energy: -24.417 flat angles C4'-P-C4' energy: -32.928 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -50.595 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -591.753338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.753338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.995805 (E_RNA) where: Base-Base interactions energy: -439.322 where: short stacking energy: -167.816 Base-Backbone interact. energy: -0.001 local terms energy: -152.672700 where: bonds (distance) C4'-P energy: -20.461 bonds (distance) P-C4' energy: -27.053 flat angles C4'-P-C4' energy: -34.847 flat angles P-C4'-P energy: -17.893 tors. eta vs tors. theta energy: -52.418 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -586.744129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.744129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.937885 (E_RNA) where: Base-Base interactions energy: -439.993 where: short stacking energy: -170.394 Base-Backbone interact. energy: -0.002 local terms energy: -146.942935 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -23.669 flat angles C4'-P-C4' energy: -29.127 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -48.502 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -580.256075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.256075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.559948 (E_RNA) where: Base-Base interactions energy: -435.698 where: short stacking energy: -166.115 Base-Backbone interact. energy: -0.109 local terms energy: -145.798325 where: bonds (distance) C4'-P energy: -22.097 bonds (distance) P-C4' energy: -28.769 flat angles C4'-P-C4' energy: -27.123 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -46.931 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.045 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -538.966566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.966566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.598066 (E_RNA) where: Base-Base interactions energy: -393.181 where: short stacking energy: -146.914 Base-Backbone interact. energy: -0.033 local terms energy: -146.384185 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -29.176 flat angles C4'-P-C4' energy: -32.589 flat angles P-C4'-P energy: -20.831 tors. eta vs tors. theta energy: -40.642 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -564.958915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.958915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.889886 (E_RNA) where: Base-Base interactions energy: -422.514 where: short stacking energy: -165.069 Base-Backbone interact. energy: -0.123 local terms energy: -143.253181 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -23.510 flat angles C4'-P-C4' energy: -31.924 flat angles P-C4'-P energy: -17.179 tors. eta vs tors. theta energy: -48.756 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -505.281026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.281026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.329200 (E_RNA) where: Base-Base interactions energy: -373.676 where: short stacking energy: -136.575 Base-Backbone interact. energy: 1.908 local terms energy: -134.560710 where: bonds (distance) C4'-P energy: -25.010 bonds (distance) P-C4' energy: -18.184 flat angles C4'-P-C4' energy: -23.934 flat angles P-C4'-P energy: -25.645 tors. eta vs tors. theta energy: -41.787 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -455.573406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.573406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.891859 (E_RNA) where: Base-Base interactions energy: -344.871 where: short stacking energy: -117.741 Base-Backbone interact. energy: 4.426 local terms energy: -118.447388 where: bonds (distance) C4'-P energy: -13.515 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -24.736 flat angles P-C4'-P energy: -21.914 tors. eta vs tors. theta energy: -33.604 Dist. restrs. and SS energy: 3.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -483.750038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.750038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.788737 (E_RNA) where: Base-Base interactions energy: -358.333 where: short stacking energy: -134.866 Base-Backbone interact. energy: -0.023 local terms energy: -128.433052 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -21.507 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: -35.798 Dist. restrs. and SS energy: 3.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -603.362969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.362969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.555969 (E_RNA) where: Base-Base interactions energy: -441.197 where: short stacking energy: -173.130 Base-Backbone interact. energy: -0.000 local terms energy: -163.750304 where: bonds (distance) C4'-P energy: -23.723 bonds (distance) P-C4' energy: -29.713 flat angles C4'-P-C4' energy: -33.697 flat angles P-C4'-P energy: -26.098 tors. eta vs tors. theta energy: -50.520 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.392 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -597.032351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.032351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.129047 (E_RNA) where: Base-Base interactions energy: -442.352 where: short stacking energy: -171.752 Base-Backbone interact. energy: -0.003 local terms energy: -154.774385 where: bonds (distance) C4'-P energy: -20.513 bonds (distance) P-C4' energy: -20.938 flat angles C4'-P-C4' energy: -34.350 flat angles P-C4'-P energy: -28.141 tors. eta vs tors. theta energy: -50.832 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -596.377266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.377266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.620801 (E_RNA) where: Base-Base interactions energy: -433.042 where: short stacking energy: -172.461 Base-Backbone interact. energy: -0.004 local terms energy: -163.574341 where: bonds (distance) C4'-P energy: -28.558 bonds (distance) P-C4' energy: -25.174 flat angles C4'-P-C4' energy: -35.775 flat angles P-C4'-P energy: -24.900 tors. eta vs tors. theta energy: -49.168 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -581.543406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.543406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.815672 (E_RNA) where: Base-Base interactions energy: -428.116 where: short stacking energy: -161.014 Base-Backbone interact. energy: -0.133 local terms energy: -153.566187 where: bonds (distance) C4'-P energy: -26.619 bonds (distance) P-C4' energy: -24.128 flat angles C4'-P-C4' energy: -31.895 flat angles P-C4'-P energy: -21.934 tors. eta vs tors. theta energy: -48.991 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -579.108099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.108099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.196813 (E_RNA) where: Base-Base interactions energy: -420.266 where: short stacking energy: -163.880 Base-Backbone interact. energy: -0.167 local terms energy: -158.764676 where: bonds (distance) C4'-P energy: -26.660 bonds (distance) P-C4' energy: -27.637 flat angles C4'-P-C4' energy: -34.699 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -47.295 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -580.825009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.825009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.143318 (E_RNA) where: Base-Base interactions energy: -431.625 where: short stacking energy: -160.430 Base-Backbone interact. energy: -0.279 local terms energy: -149.239050 where: bonds (distance) C4'-P energy: -22.190 bonds (distance) P-C4' energy: -21.070 flat angles C4'-P-C4' energy: -32.360 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -51.472 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -543.170247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.170247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.476046 (E_RNA) where: Base-Base interactions energy: -407.215 where: short stacking energy: -148.760 Base-Backbone interact. energy: -0.079 local terms energy: -136.595218 where: bonds (distance) C4'-P energy: -18.033 bonds (distance) P-C4' energy: -31.225 flat angles C4'-P-C4' energy: -26.352 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: -40.435 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -508.676291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.676291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.018533 (E_RNA) where: Base-Base interactions energy: -362.119 where: short stacking energy: -138.213 Base-Backbone interact. energy: -1.680 local terms energy: -146.219770 where: bonds (distance) C4'-P energy: -32.478 bonds (distance) P-C4' energy: -24.317 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -20.074 tors. eta vs tors. theta energy: -38.526 Dist. restrs. and SS energy: 1.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -478.320994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.320994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.238208 (E_RNA) where: Base-Base interactions energy: -342.482 where: short stacking energy: -130.656 Base-Backbone interact. energy: -0.547 local terms energy: -139.209427 where: bonds (distance) C4'-P energy: -21.720 bonds (distance) P-C4' energy: -31.579 flat angles C4'-P-C4' energy: -25.691 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -38.261 Dist. restrs. and SS energy: 3.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -486.867490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.867490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.928429 (E_RNA) where: Base-Base interactions energy: -363.536 where: short stacking energy: -126.577 Base-Backbone interact. energy: 3.381 local terms energy: -127.965570 where: bonds (distance) C4'-P energy: -26.454 bonds (distance) P-C4' energy: -14.867 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -21.524 tors. eta vs tors. theta energy: -36.880 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -603.444924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.444924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.763195 (E_RNA) where: Base-Base interactions energy: -440.840 where: short stacking energy: -171.572 Base-Backbone interact. energy: -0.003 local terms energy: -162.920269 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -29.552 flat angles C4'-P-C4' energy: -32.559 flat angles P-C4'-P energy: -23.657 tors. eta vs tors. theta energy: -49.329 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -599.218050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.218050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.487165 (E_RNA) where: Base-Base interactions energy: -438.873 where: short stacking energy: -170.565 Base-Backbone interact. energy: -0.045 local terms energy: -160.569146 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -28.077 flat angles C4'-P-C4' energy: -31.912 flat angles P-C4'-P energy: -26.691 tors. eta vs tors. theta energy: -48.983 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -587.662040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.662040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.850352 (E_RNA) where: Base-Base interactions energy: -439.719 where: short stacking energy: -170.699 Base-Backbone interact. energy: -0.577 local terms energy: -151.865372 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -21.438 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -25.468 tors. eta vs tors. theta energy: -49.171 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.311 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -586.838499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.838499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.133259 (E_RNA) where: Base-Base interactions energy: -428.877 where: short stacking energy: -164.215 Base-Backbone interact. energy: -0.000 local terms energy: -158.255859 where: bonds (distance) C4'-P energy: -27.740 bonds (distance) P-C4' energy: -26.017 flat angles C4'-P-C4' energy: -33.227 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -48.322 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -581.666994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.666994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.950454 (E_RNA) where: Base-Base interactions energy: -432.426 where: short stacking energy: -171.178 Base-Backbone interact. energy: -0.173 local terms energy: -149.351693 where: bonds (distance) C4'-P energy: -18.786 bonds (distance) P-C4' energy: -29.200 flat angles C4'-P-C4' energy: -27.470 flat angles P-C4'-P energy: -25.397 tors. eta vs tors. theta energy: -48.498 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -577.814084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.814084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.285707 (E_RNA) where: Base-Base interactions energy: -421.851 where: short stacking energy: -163.769 Base-Backbone interact. energy: -0.413 local terms energy: -156.021348 where: bonds (distance) C4'-P energy: -19.672 bonds (distance) P-C4' energy: -28.768 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -27.876 tors. eta vs tors. theta energy: -48.773 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -526.612086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.612086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.031715 (E_RNA) where: Base-Base interactions energy: -382.350 where: short stacking energy: -136.613 Base-Backbone interact. energy: -1.256 local terms energy: -143.425562 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -20.775 tors. eta vs tors. theta energy: -40.062 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -535.407591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.407591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.722644 (E_RNA) where: Base-Base interactions energy: -395.136 where: short stacking energy: -148.386 Base-Backbone interact. energy: -0.723 local terms energy: -139.863733 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -27.584 flat angles C4'-P-C4' energy: -28.180 flat angles P-C4'-P energy: -19.604 tors. eta vs tors. theta energy: -42.810 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -511.651957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.651957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.531404 (E_RNA) where: Base-Base interactions energy: -378.387 where: short stacking energy: -139.658 Base-Backbone interact. energy: 0.534 local terms energy: -134.678274 where: bonds (distance) C4'-P energy: -23.107 bonds (distance) P-C4' energy: -24.647 flat angles C4'-P-C4' energy: -29.758 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -37.026 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -497.983378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.983378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.762133 (E_RNA) where: Base-Base interactions energy: -370.247 where: short stacking energy: -134.873 Base-Backbone interact. energy: 4.407 local terms energy: -134.254612 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -27.349 flat angles C4'-P-C4' energy: -29.464 flat angles P-C4'-P energy: -16.983 tors. eta vs tors. theta energy: -38.306 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.333 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -617.148304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.148304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.214152 (E_RNA) where: Base-Base interactions energy: -450.250 where: short stacking energy: -180.312 Base-Backbone interact. energy: -0.001 local terms energy: -166.962425 where: bonds (distance) C4'-P energy: -27.544 bonds (distance) P-C4' energy: -30.492 flat angles C4'-P-C4' energy: -35.256 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -49.563 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -584.284689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.284689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.645038 (E_RNA) where: Base-Base interactions energy: -433.061 where: short stacking energy: -164.212 Base-Backbone interact. energy: -0.003 local terms energy: -156.444064 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -28.499 flat angles C4'-P-C4' energy: -30.917 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -50.896 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.864 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -591.542301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.542301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.350390 (E_RNA) where: Base-Base interactions energy: -426.607 where: short stacking energy: -167.558 Base-Backbone interact. energy: -0.005 local terms energy: -166.310063 where: bonds (distance) C4'-P energy: -28.943 bonds (distance) P-C4' energy: -33.028 flat angles C4'-P-C4' energy: -31.062 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -49.495 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.572 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -592.194694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.194694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.395629 (E_RNA) where: Base-Base interactions energy: -437.977 where: short stacking energy: -168.950 Base-Backbone interact. energy: -0.002 local terms energy: -154.416616 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -25.698 flat angles C4'-P-C4' energy: -30.485 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: -49.484 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -577.675054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.675054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.919335 (E_RNA) where: Base-Base interactions energy: -431.221 where: short stacking energy: -166.088 Base-Backbone interact. energy: -0.001 local terms energy: -146.697392 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -22.813 flat angles C4'-P-C4' energy: -28.571 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -49.286 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -535.017941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.017941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.350887 (E_RNA) where: Base-Base interactions energy: -398.798 where: short stacking energy: -146.873 Base-Backbone interact. energy: 0.835 local terms energy: -137.387241 where: bonds (distance) C4'-P energy: -21.113 bonds (distance) P-C4' energy: -15.706 flat angles C4'-P-C4' energy: -35.516 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -41.629 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -567.473858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.473858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.686142 (E_RNA) where: Base-Base interactions energy: -420.328 where: short stacking energy: -163.829 Base-Backbone interact. energy: -0.001 local terms energy: -147.356248 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -25.083 flat angles C4'-P-C4' energy: -28.775 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -48.756 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -530.200727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.200727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.692653 (E_RNA) where: Base-Base interactions energy: -396.572 where: short stacking energy: -152.392 Base-Backbone interact. energy: 3.508 local terms energy: -137.629630 where: bonds (distance) C4'-P energy: -23.301 bonds (distance) P-C4' energy: -18.788 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -25.054 tors. eta vs tors. theta energy: -39.588 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -497.391956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.391956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.260715 (E_RNA) where: Base-Base interactions energy: -368.589 where: short stacking energy: -128.541 Base-Backbone interact. energy: -0.118 local terms energy: -129.553617 where: bonds (distance) C4'-P energy: -20.130 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -24.244 flat angles P-C4'-P energy: -20.714 tors. eta vs tors. theta energy: -38.754 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -477.497526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.497526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.042139 (E_RNA) where: Base-Base interactions energy: -358.908 where: short stacking energy: -134.502 Base-Backbone interact. energy: 0.111 local terms energy: -120.245193 where: bonds (distance) C4'-P energy: -22.465 bonds (distance) P-C4' energy: -19.477 flat angles C4'-P-C4' energy: -23.949 flat angles P-C4'-P energy: -17.726 tors. eta vs tors. theta energy: -36.628 Dist. restrs. and SS energy: 1.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -605.441589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.441589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.712529 (E_RNA) where: Base-Base interactions energy: -448.597 where: short stacking energy: -170.861 Base-Backbone interact. energy: -0.047 local terms energy: -157.553398 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -29.142 flat angles C4'-P-C4' energy: -31.698 flat angles P-C4'-P energy: -21.511 tors. eta vs tors. theta energy: -48.438 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.485 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -604.493591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.493591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.505083 (E_RNA) where: Base-Base interactions energy: -439.318 where: short stacking energy: -169.460 Base-Backbone interact. energy: -0.001 local terms energy: -165.185978 where: bonds (distance) C4'-P energy: -30.514 bonds (distance) P-C4' energy: -27.132 flat angles C4'-P-C4' energy: -31.401 flat angles P-C4'-P energy: -25.473 tors. eta vs tors. theta energy: -50.665 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -597.395314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.395314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.678918 (E_RNA) where: Base-Base interactions energy: -442.530 where: short stacking energy: -170.876 Base-Backbone interact. energy: -0.001 local terms energy: -155.148574 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -24.304 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -51.267 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -580.096433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.096433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.445052 (E_RNA) where: Base-Base interactions energy: -424.598 where: short stacking energy: -159.929 Base-Backbone interact. energy: -0.075 local terms energy: -155.771678 where: bonds (distance) C4'-P energy: -18.772 bonds (distance) P-C4' energy: -28.750 flat angles C4'-P-C4' energy: -33.290 flat angles P-C4'-P energy: -25.206 tors. eta vs tors. theta energy: -49.754 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -586.399143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.399143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.524808 (E_RNA) where: Base-Base interactions energy: -430.241 where: short stacking energy: -172.700 Base-Backbone interact. energy: -0.000 local terms energy: -156.283649 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -30.873 flat angles C4'-P-C4' energy: -29.253 flat angles P-C4'-P energy: -21.849 tors. eta vs tors. theta energy: -49.311 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -537.588640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.588640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.136373 (E_RNA) where: Base-Base interactions energy: -388.967 where: short stacking energy: -149.325 Base-Backbone interact. energy: 0.546 local terms energy: -149.715177 where: bonds (distance) C4'-P energy: -28.424 bonds (distance) P-C4' energy: -25.427 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -25.823 tors. eta vs tors. theta energy: -39.146 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -554.598662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.598662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.736581 (E_RNA) where: Base-Base interactions energy: -407.053 where: short stacking energy: -158.897 Base-Backbone interact. energy: 2.094 local terms energy: -149.777940 where: bonds (distance) C4'-P energy: -27.962 bonds (distance) P-C4' energy: -26.314 flat angles C4'-P-C4' energy: -34.456 flat angles P-C4'-P energy: -18.374 tors. eta vs tors. theta energy: -42.673 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -565.264737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.264737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.706454 (E_RNA) where: Base-Base interactions energy: -412.889 where: short stacking energy: -163.124 Base-Backbone interact. energy: -0.001 local terms energy: -152.815791 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -27.349 flat angles C4'-P-C4' energy: -31.697 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -49.463 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -467.412949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.412949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.791419 (E_RNA) where: Base-Base interactions energy: -347.649 where: short stacking energy: -113.433 Base-Backbone interact. energy: -0.617 local terms energy: -121.962573 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -23.788 flat angles C4'-P-C4' energy: -27.185 flat angles P-C4'-P energy: -15.918 tors. eta vs tors. theta energy: -32.848 Dist. restrs. and SS energy: 2.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.438 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -457.555196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.555196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.150914 (E_RNA) where: Base-Base interactions energy: -345.913 where: short stacking energy: -135.502 Base-Backbone interact. energy: -1.759 local terms energy: -112.478786 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -15.796 flat angles C4'-P-C4' energy: -21.110 flat angles P-C4'-P energy: -13.611 tors. eta vs tors. theta energy: -36.349 Dist. restrs. and SS energy: 2.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -593.186548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.186548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.307762 (E_RNA) where: Base-Base interactions energy: -434.637 where: short stacking energy: -164.262 Base-Backbone interact. energy: -0.014 local terms energy: -159.979483 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -31.104 flat angles C4'-P-C4' energy: -33.850 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -48.444 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.322 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -605.431864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.431864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.631794 (E_RNA) where: Base-Base interactions energy: -445.383 where: short stacking energy: -167.742 Base-Backbone interact. energy: -0.000 local terms energy: -160.248440 where: bonds (distance) C4'-P energy: -26.486 bonds (distance) P-C4' energy: -29.732 flat angles C4'-P-C4' energy: -33.676 flat angles P-C4'-P energy: -20.783 tors. eta vs tors. theta energy: -49.572 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -594.861402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.861402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.145949 (E_RNA) where: Base-Base interactions energy: -438.409 where: short stacking energy: -169.795 Base-Backbone interact. energy: -0.001 local terms energy: -156.735645 where: bonds (distance) C4'-P energy: -23.321 bonds (distance) P-C4' energy: -25.042 flat angles C4'-P-C4' energy: -34.395 flat angles P-C4'-P energy: -24.334 tors. eta vs tors. theta energy: -49.645 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -589.412242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.412242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.617293 (E_RNA) where: Base-Base interactions energy: -426.601 where: short stacking energy: -165.188 Base-Backbone interact. energy: -0.002 local terms energy: -163.014503 where: bonds (distance) C4'-P energy: -29.187 bonds (distance) P-C4' energy: -27.546 flat angles C4'-P-C4' energy: -32.033 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -51.360 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -577.719628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.719628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.960039 (E_RNA) where: Base-Base interactions energy: -419.494 where: short stacking energy: -159.264 Base-Backbone interact. energy: -0.002 local terms energy: -158.464299 where: bonds (distance) C4'-P energy: -27.577 bonds (distance) P-C4' energy: -28.481 flat angles C4'-P-C4' energy: -27.014 flat angles P-C4'-P energy: -24.852 tors. eta vs tors. theta energy: -50.540 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -557.864126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.864126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.347063 (E_RNA) where: Base-Base interactions energy: -414.188 where: short stacking energy: -156.443 Base-Backbone interact. energy: 3.120 local terms energy: -148.197951 where: bonds (distance) C4'-P energy: -20.169 bonds (distance) P-C4' energy: -30.033 flat angles C4'-P-C4' energy: -33.313 flat angles P-C4'-P energy: -22.311 tors. eta vs tors. theta energy: -42.372 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.918 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -521.710944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.710944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.224718 (E_RNA) where: Base-Base interactions energy: -392.289 where: short stacking energy: -150.371 Base-Backbone interact. energy: 0.422 local terms energy: -130.357872 where: bonds (distance) C4'-P energy: -26.426 bonds (distance) P-C4' energy: -21.632 flat angles C4'-P-C4' energy: -24.230 flat angles P-C4'-P energy: -18.826 tors. eta vs tors. theta energy: -39.243 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -563.125584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.125584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.633157 (E_RNA) where: Base-Base interactions energy: -424.885 where: short stacking energy: -166.836 Base-Backbone interact. energy: -0.002 local terms energy: -138.745568 where: bonds (distance) C4'-P energy: -19.823 bonds (distance) P-C4' energy: -20.676 flat angles C4'-P-C4' energy: -34.806 flat angles P-C4'-P energy: -17.075 tors. eta vs tors. theta energy: -46.365 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -482.358318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.358318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.556747 (E_RNA) where: Base-Base interactions energy: -350.869 where: short stacking energy: -126.123 Base-Backbone interact. energy: -0.064 local terms energy: -132.624033 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -25.516 flat angles C4'-P-C4' energy: -22.819 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -36.617 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -463.310163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.310163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.080347 (E_RNA) where: Base-Base interactions energy: -352.205 where: short stacking energy: -136.977 Base-Backbone interact. energy: -0.776 local terms energy: -114.099153 where: bonds (distance) C4'-P energy: -10.044 bonds (distance) P-C4' energy: -21.765 flat angles C4'-P-C4' energy: -23.048 flat angles P-C4'-P energy: -21.987 tors. eta vs tors. theta energy: -37.255 Dist. restrs. and SS energy: 3.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -608.641469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.641469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.983808 (E_RNA) where: Base-Base interactions energy: -436.944 where: short stacking energy: -171.354 Base-Backbone interact. energy: -0.321 local terms energy: -171.719285 where: bonds (distance) C4'-P energy: -30.205 bonds (distance) P-C4' energy: -28.943 flat angles C4'-P-C4' energy: -33.397 flat angles P-C4'-P energy: -28.915 tors. eta vs tors. theta energy: -50.259 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -591.370585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.370585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.668550 (E_RNA) where: Base-Base interactions energy: -436.621 where: short stacking energy: -168.746 Base-Backbone interact. energy: -0.006 local terms energy: -155.041955 where: bonds (distance) C4'-P energy: -23.749 bonds (distance) P-C4' energy: -26.934 flat angles C4'-P-C4' energy: -30.527 flat angles P-C4'-P energy: -23.350 tors. eta vs tors. theta energy: -50.482 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -599.507947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.507947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.000673 (E_RNA) where: Base-Base interactions energy: -432.535 where: short stacking energy: -167.697 Base-Backbone interact. energy: -0.001 local terms energy: -167.464317 where: bonds (distance) C4'-P energy: -28.911 bonds (distance) P-C4' energy: -27.618 flat angles C4'-P-C4' energy: -35.613 flat angles P-C4'-P energy: -24.577 tors. eta vs tors. theta energy: -50.745 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -598.682691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.682691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.783767 (E_RNA) where: Base-Base interactions energy: -441.241 where: short stacking energy: -172.299 Base-Backbone interact. energy: -0.122 local terms energy: -157.420224 where: bonds (distance) C4'-P energy: -28.342 bonds (distance) P-C4' energy: -27.782 flat angles C4'-P-C4' energy: -32.834 flat angles P-C4'-P energy: -18.605 tors. eta vs tors. theta energy: -49.856 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -561.826702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.826702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.118813 (E_RNA) where: Base-Base interactions energy: -415.626 where: short stacking energy: -154.158 Base-Backbone interact. energy: -0.355 local terms energy: -146.219139 where: bonds (distance) C4'-P energy: -22.339 bonds (distance) P-C4' energy: -31.447 flat angles C4'-P-C4' energy: -32.478 flat angles P-C4'-P energy: -17.883 tors. eta vs tors. theta energy: -42.072 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -559.173305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.173305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.616131 (E_RNA) where: Base-Base interactions energy: -413.281 where: short stacking energy: -158.565 Base-Backbone interact. energy: -0.005 local terms energy: -146.330083 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -25.221 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -47.276 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -561.895848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.895848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.562015 (E_RNA) where: Base-Base interactions energy: -415.068 where: short stacking energy: -162.938 Base-Backbone interact. energy: -0.296 local terms energy: -147.197998 where: bonds (distance) C4'-P energy: -28.877 bonds (distance) P-C4' energy: -27.749 flat angles C4'-P-C4' energy: -22.856 flat angles P-C4'-P energy: -20.707 tors. eta vs tors. theta energy: -47.008 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -526.306319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.306319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.846091 (E_RNA) where: Base-Base interactions energy: -397.314 where: short stacking energy: -149.015 Base-Backbone interact. energy: -0.401 local terms energy: -129.130558 where: bonds (distance) C4'-P energy: -26.807 bonds (distance) P-C4' energy: -9.806 flat angles C4'-P-C4' energy: -28.383 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -39.226 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -481.482785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.482785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.085858 (E_RNA) where: Base-Base interactions energy: -366.393 where: short stacking energy: -134.260 Base-Backbone interact. energy: 1.624 local terms energy: -119.503949 where: bonds (distance) C4'-P energy: -19.342 bonds (distance) P-C4' energy: -29.572 flat angles C4'-P-C4' energy: -20.904 flat angles P-C4'-P energy: -17.417 tors. eta vs tors. theta energy: -32.269 Dist. restrs. and SS energy: 2.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -465.687935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.687935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.447742 (E_RNA) where: Base-Base interactions energy: -335.544 where: short stacking energy: -117.694 Base-Backbone interact. energy: -0.162 local terms energy: -131.742345 where: bonds (distance) C4'-P energy: -20.349 bonds (distance) P-C4' energy: -23.301 flat angles C4'-P-C4' energy: -32.121 flat angles P-C4'-P energy: -20.122 tors. eta vs tors. theta energy: -35.849 Dist. restrs. and SS energy: 1.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -611.122241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.122241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.436071 (E_RNA) where: Base-Base interactions energy: -441.852 where: short stacking energy: -169.750 Base-Backbone interact. energy: -0.003 local terms energy: -169.580867 where: bonds (distance) C4'-P energy: -29.837 bonds (distance) P-C4' energy: -28.797 flat angles C4'-P-C4' energy: -33.580 flat angles P-C4'-P energy: -26.571 tors. eta vs tors. theta energy: -50.797 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -607.919580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.919580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.033657 (E_RNA) where: Base-Base interactions energy: -445.189 where: short stacking energy: -174.090 Base-Backbone interact. energy: -0.001 local terms energy: -162.843564 where: bonds (distance) C4'-P energy: -28.282 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -32.906 flat angles P-C4'-P energy: -25.680 tors. eta vs tors. theta energy: -49.885 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -582.871842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.871842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.907334 (E_RNA) where: Base-Base interactions energy: -428.798 where: short stacking energy: -168.436 Base-Backbone interact. energy: -0.019 local terms energy: -154.090365 where: bonds (distance) C4'-P energy: -26.223 bonds (distance) P-C4' energy: -24.399 flat angles C4'-P-C4' energy: -32.863 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -49.322 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -586.740947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.740947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.314189 (E_RNA) where: Base-Base interactions energy: -432.288 where: short stacking energy: -162.007 Base-Backbone interact. energy: -0.213 local terms energy: -154.812916 where: bonds (distance) C4'-P energy: -32.002 bonds (distance) P-C4' energy: -21.417 flat angles C4'-P-C4' energy: -29.497 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -49.186 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -560.937144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.937144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.975660 (E_RNA) where: Base-Base interactions energy: -413.260 where: short stacking energy: -159.285 Base-Backbone interact. energy: -0.214 local terms energy: -149.305675 where: bonds (distance) C4'-P energy: -25.256 bonds (distance) P-C4' energy: -28.728 flat angles C4'-P-C4' energy: -32.728 flat angles P-C4'-P energy: -18.154 tors. eta vs tors. theta energy: -44.440 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.804 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -575.193255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.193255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.456707 (E_RNA) where: Base-Base interactions energy: -439.893 where: short stacking energy: -169.229 Base-Backbone interact. energy: -0.001 local terms energy: -135.562812 where: bonds (distance) C4'-P energy: -21.150 bonds (distance) P-C4' energy: -22.677 flat angles C4'-P-C4' energy: -22.853 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -46.594 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -556.107798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.107798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.531731 (E_RNA) where: Base-Base interactions energy: -411.713 where: short stacking energy: -160.680 Base-Backbone interact. energy: -0.003 local terms energy: -144.815237 where: bonds (distance) C4'-P energy: -29.304 bonds (distance) P-C4' energy: -17.633 flat angles C4'-P-C4' energy: -27.542 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -49.270 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -506.525595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.525595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.018653 (E_RNA) where: Base-Base interactions energy: -382.977 where: short stacking energy: -138.680 Base-Backbone interact. energy: -1.584 local terms energy: -122.457189 where: bonds (distance) C4'-P energy: -22.766 bonds (distance) P-C4' energy: -18.347 flat angles C4'-P-C4' energy: -25.512 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -36.414 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -469.316851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.316851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.606763 (E_RNA) where: Base-Base interactions energy: -351.361 where: short stacking energy: -135.354 Base-Backbone interact. energy: -0.372 local terms energy: -124.359044 where: bonds (distance) C4'-P energy: -21.457 bonds (distance) P-C4' energy: -26.949 flat angles C4'-P-C4' energy: -23.128 flat angles P-C4'-P energy: -17.659 tors. eta vs tors. theta energy: -35.166 Dist. restrs. and SS energy: 4.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.486 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -481.997350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.997350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.102746 (E_RNA) where: Base-Base interactions energy: -350.445 where: short stacking energy: -123.842 Base-Backbone interact. energy: -0.126 local terms energy: -134.531922 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -23.592 flat angles C4'-P-C4' energy: -28.866 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -37.054 Dist. restrs. and SS energy: 3.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -612.507017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.507017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.705820 (E_RNA) where: Base-Base interactions energy: -445.622 where: short stacking energy: -174.763 Base-Backbone interact. energy: -0.001 local terms energy: -167.083403 where: bonds (distance) C4'-P energy: -32.524 bonds (distance) P-C4' energy: -30.001 flat angles C4'-P-C4' energy: -28.925 flat angles P-C4'-P energy: -25.968 tors. eta vs tors. theta energy: -49.666 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -607.653984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.653984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.818647 (E_RNA) where: Base-Base interactions energy: -439.087 where: short stacking energy: -169.700 Base-Backbone interact. energy: -0.002 local terms energy: -168.730010 where: bonds (distance) C4'-P energy: -26.848 bonds (distance) P-C4' energy: -33.254 flat angles C4'-P-C4' energy: -32.470 flat angles P-C4'-P energy: -23.970 tors. eta vs tors. theta energy: -52.188 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -597.391106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.391106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.691415 (E_RNA) where: Base-Base interactions energy: -436.282 where: short stacking energy: -170.074 Base-Backbone interact. energy: -0.003 local terms energy: -162.052424 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -31.018 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -49.715 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.646 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -585.252722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.252722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.705601 (E_RNA) where: Base-Base interactions energy: -428.003 where: short stacking energy: -160.201 Base-Backbone interact. energy: -0.001 local terms energy: -157.701532 where: bonds (distance) C4'-P energy: -21.252 bonds (distance) P-C4' energy: -30.915 flat angles C4'-P-C4' energy: -31.837 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -50.538 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -591.537754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.537754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.873369 (E_RNA) where: Base-Base interactions energy: -426.487 where: short stacking energy: -162.207 Base-Backbone interact. energy: -0.004 local terms energy: -165.381713 where: bonds (distance) C4'-P energy: -26.018 bonds (distance) P-C4' energy: -31.505 flat angles C4'-P-C4' energy: -32.781 flat angles P-C4'-P energy: -25.974 tors. eta vs tors. theta energy: -49.103 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -548.502506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.502506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.906271 (E_RNA) where: Base-Base interactions energy: -408.120 where: short stacking energy: -154.449 Base-Backbone interact. energy: -0.302 local terms energy: -141.511943 where: bonds (distance) C4'-P energy: -23.028 bonds (distance) P-C4' energy: -27.055 flat angles C4'-P-C4' energy: -30.100 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -41.916 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.029 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -548.679825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.679825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.946288 (E_RNA) where: Base-Base interactions energy: -402.835 where: short stacking energy: -151.568 Base-Backbone interact. energy: -0.104 local terms energy: -146.007080 where: bonds (distance) C4'-P energy: -20.638 bonds (distance) P-C4' energy: -27.107 flat angles C4'-P-C4' energy: -29.043 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -48.270 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -519.180921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.180921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.516648 (E_RNA) where: Base-Base interactions energy: -385.533 where: short stacking energy: -140.933 Base-Backbone interact. energy: 1.774 local terms energy: -135.757825 where: bonds (distance) C4'-P energy: -16.100 bonds (distance) P-C4' energy: -27.419 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -41.399 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -479.877974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.877974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.671151 (E_RNA) where: Base-Base interactions energy: -355.556 where: short stacking energy: -126.111 Base-Backbone interact. energy: -1.341 local terms energy: -126.773637 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -16.379 flat angles C4'-P-C4' energy: -28.928 flat angles P-C4'-P energy: -18.381 tors. eta vs tors. theta energy: -36.636 Dist. restrs. and SS energy: 3.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -442.063168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.063168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.144578 (E_RNA) where: Base-Base interactions energy: -330.632 where: short stacking energy: -122.096 Base-Backbone interact. energy: 0.563 local terms energy: -114.075204 where: bonds (distance) C4'-P energy: -13.255 bonds (distance) P-C4' energy: -27.009 flat angles C4'-P-C4' energy: -22.988 flat angles P-C4'-P energy: -15.423 tors. eta vs tors. theta energy: -35.400 Dist. restrs. and SS energy: 2.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -606.396138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.396138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.517828 (E_RNA) where: Base-Base interactions energy: -442.011 where: short stacking energy: -173.693 Base-Backbone interact. energy: -0.003 local terms energy: -164.504467 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -25.725 flat angles C4'-P-C4' energy: -34.475 flat angles P-C4'-P energy: -26.597 tors. eta vs tors. theta energy: -51.996 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -605.052344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.052344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.163408 (E_RNA) where: Base-Base interactions energy: -442.767 where: short stacking energy: -169.370 Base-Backbone interact. energy: -0.033 local terms energy: -162.363560 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -28.556 flat angles C4'-P-C4' energy: -36.011 flat angles P-C4'-P energy: -28.621 tors. eta vs tors. theta energy: -47.507 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -593.658184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.658184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.319960 (E_RNA) where: Base-Base interactions energy: -434.967 where: short stacking energy: -165.210 Base-Backbone interact. energy: -0.163 local terms energy: -159.190220 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -27.172 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -50.482 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -584.817936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.817936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.162364 (E_RNA) where: Base-Base interactions energy: -425.537 where: short stacking energy: -169.272 Base-Backbone interact. energy: -0.001 local terms energy: -159.624193 where: bonds (distance) C4'-P energy: -25.842 bonds (distance) P-C4' energy: -24.180 flat angles C4'-P-C4' energy: -35.957 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -51.459 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -577.148265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.148265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.646741 (E_RNA) where: Base-Base interactions energy: -420.995 where: short stacking energy: -159.935 Base-Backbone interact. energy: -0.002 local terms energy: -156.649775 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -29.741 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -20.131 tors. eta vs tors. theta energy: -49.397 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -558.132500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.132500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.367720 (E_RNA) where: Base-Base interactions energy: -415.285 where: short stacking energy: -158.319 Base-Backbone interact. energy: -0.059 local terms energy: -143.024012 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -27.242 flat angles C4'-P-C4' energy: -25.503 flat angles P-C4'-P energy: -20.300 tors. eta vs tors. theta energy: -46.737 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -542.632226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.632226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.326945 (E_RNA) where: Base-Base interactions energy: -404.522 where: short stacking energy: -152.060 Base-Backbone interact. energy: -0.205 local terms energy: -138.599512 where: bonds (distance) C4'-P energy: -21.905 bonds (distance) P-C4' energy: -28.174 flat angles C4'-P-C4' energy: -28.836 flat angles P-C4'-P energy: -17.188 tors. eta vs tors. theta energy: -42.496 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -524.638266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.638266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.459105 (E_RNA) where: Base-Base interactions energy: -384.918 where: short stacking energy: -144.941 Base-Backbone interact. energy: -0.279 local terms energy: -140.262845 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -25.600 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -18.949 tors. eta vs tors. theta energy: -42.111 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -493.508782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.508782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.969943 (E_RNA) where: Base-Base interactions energy: -362.807 where: short stacking energy: -135.453 Base-Backbone interact. energy: -0.012 local terms energy: -133.151702 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -25.073 flat angles C4'-P-C4' energy: -29.995 flat angles P-C4'-P energy: -14.662 tors. eta vs tors. theta energy: -36.251 Dist. restrs. and SS energy: 2.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -460.370439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.370439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.870648 (E_RNA) where: Base-Base interactions energy: -351.601 where: short stacking energy: -131.105 Base-Backbone interact. energy: 3.043 local terms energy: -122.033769 where: bonds (distance) C4'-P energy: -13.118 bonds (distance) P-C4' energy: -21.633 flat angles C4'-P-C4' energy: -28.169 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -35.522 Dist. restrs. and SS energy: 3.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.721 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -599.338032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.338032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.475523 (E_RNA) where: Base-Base interactions energy: -441.999 where: short stacking energy: -169.518 Base-Backbone interact. energy: -0.156 local terms energy: -157.319936 where: bonds (distance) C4'-P energy: -27.277 bonds (distance) P-C4' energy: -23.765 flat angles C4'-P-C4' energy: -34.710 flat angles P-C4'-P energy: -23.365 tors. eta vs tors. theta energy: -48.203 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -596.387765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.387765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.920392 (E_RNA) where: Base-Base interactions energy: -428.365 where: short stacking energy: -165.352 Base-Backbone interact. energy: -0.010 local terms energy: -168.545955 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -27.884 flat angles C4'-P-C4' energy: -36.031 flat angles P-C4'-P energy: -28.975 tors. eta vs tors. theta energy: -49.339 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -593.528529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.528529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.849044 (E_RNA) where: Base-Base interactions energy: -436.618 where: short stacking energy: -170.232 Base-Backbone interact. energy: -0.001 local terms energy: -157.230890 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -52.891 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -582.337280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.337280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.642267 (E_RNA) where: Base-Base interactions energy: -434.713 where: short stacking energy: -171.794 Base-Backbone interact. energy: -0.022 local terms energy: -147.907611 where: bonds (distance) C4'-P energy: -18.390 bonds (distance) P-C4' energy: -26.439 flat angles C4'-P-C4' energy: -29.721 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -49.934 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -583.964690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.964690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.185964 (E_RNA) where: Base-Base interactions energy: -432.622 where: short stacking energy: -168.594 Base-Backbone interact. energy: -0.001 local terms energy: -151.563590 where: bonds (distance) C4'-P energy: -22.606 bonds (distance) P-C4' energy: -23.442 flat angles C4'-P-C4' energy: -31.932 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -50.876 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -564.988610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.988610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.486129 (E_RNA) where: Base-Base interactions energy: -421.539 where: short stacking energy: -160.475 Base-Backbone interact. energy: -0.001 local terms energy: -143.946022 where: bonds (distance) C4'-P energy: -22.731 bonds (distance) P-C4' energy: -22.776 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -19.778 tors. eta vs tors. theta energy: -47.654 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -528.852152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.852152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.481311 (E_RNA) where: Base-Base interactions energy: -394.149 where: short stacking energy: -144.368 Base-Backbone interact. energy: -0.028 local terms energy: -135.304163 where: bonds (distance) C4'-P energy: -22.337 bonds (distance) P-C4' energy: -28.696 flat angles C4'-P-C4' energy: -27.410 flat angles P-C4'-P energy: -18.287 tors. eta vs tors. theta energy: -38.574 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -536.766322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.766322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.545511 (E_RNA) where: Base-Base interactions energy: -395.768 where: short stacking energy: -149.510 Base-Backbone interact. energy: 0.132 local terms energy: -142.699621 where: bonds (distance) C4'-P energy: -28.789 bonds (distance) P-C4' energy: -26.311 flat angles C4'-P-C4' energy: -23.758 flat angles P-C4'-P energy: -23.545 tors. eta vs tors. theta energy: -40.297 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.789 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -470.091704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.091704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.587061 (E_RNA) where: Base-Base interactions energy: -343.352 where: short stacking energy: -132.661 Base-Backbone interact. energy: 1.688 local terms energy: -131.922843 where: bonds (distance) C4'-P energy: -16.471 bonds (distance) P-C4' energy: -28.786 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -35.580 Dist. restrs. and SS energy: 3.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -470.397312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.397312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.457758 (E_RNA) where: Base-Base interactions energy: -353.274 where: short stacking energy: -131.832 Base-Backbone interact. energy: -0.198 local terms energy: -117.985649 where: bonds (distance) C4'-P energy: -13.144 bonds (distance) P-C4' energy: -23.429 flat angles C4'-P-C4' energy: -23.336 flat angles P-C4'-P energy: -24.515 tors. eta vs tors. theta energy: -33.561 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -601.571443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.571443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.989174 (E_RNA) where: Base-Base interactions energy: -434.324 where: short stacking energy: -166.291 Base-Backbone interact. energy: -0.166 local terms energy: -167.499171 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -30.897 flat angles C4'-P-C4' energy: -34.924 flat angles P-C4'-P energy: -25.926 tors. eta vs tors. theta energy: -52.399 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -604.060959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.060959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.662888 (E_RNA) where: Base-Base interactions energy: -437.551 where: short stacking energy: -173.448 Base-Backbone interact. energy: -0.001 local terms energy: -167.110434 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -30.522 flat angles C4'-P-C4' energy: -30.599 flat angles P-C4'-P energy: -26.133 tors. eta vs tors. theta energy: -52.752 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -589.409661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.409661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.573573 (E_RNA) where: Base-Base interactions energy: -437.985 where: short stacking energy: -170.901 Base-Backbone interact. energy: -0.633 local terms energy: -150.955804 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -25.136 flat angles C4'-P-C4' energy: -27.506 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -49.914 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -590.992015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.992015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.437076 (E_RNA) where: Base-Base interactions energy: -427.046 where: short stacking energy: -162.318 Base-Backbone interact. energy: -0.042 local terms energy: -164.348828 where: bonds (distance) C4'-P energy: -28.805 bonds (distance) P-C4' energy: -28.728 flat angles C4'-P-C4' energy: -30.633 flat angles P-C4'-P energy: -26.708 tors. eta vs tors. theta energy: -49.475 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -580.164444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.164444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.632070 (E_RNA) where: Base-Base interactions energy: -430.557 where: short stacking energy: -166.894 Base-Backbone interact. energy: -0.002 local terms energy: -150.073091 where: bonds (distance) C4'-P energy: -22.399 bonds (distance) P-C4' energy: -21.262 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -25.406 tors. eta vs tors. theta energy: -50.359 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -557.308843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.308843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.547320 (E_RNA) where: Base-Base interactions energy: -419.258 where: short stacking energy: -155.457 Base-Backbone interact. energy: -0.001 local terms energy: -138.288109 where: bonds (distance) C4'-P energy: -22.845 bonds (distance) P-C4' energy: -16.399 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -21.217 tors. eta vs tors. theta energy: -47.085 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -534.346707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.346707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.471567 (E_RNA) where: Base-Base interactions energy: -389.984 where: short stacking energy: -141.073 Base-Backbone interact. energy: -0.109 local terms energy: -144.378179 where: bonds (distance) C4'-P energy: -23.247 bonds (distance) P-C4' energy: -21.818 flat angles C4'-P-C4' energy: -34.817 flat angles P-C4'-P energy: -24.159 tors. eta vs tors. theta energy: -40.337 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -530.176899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.176899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.560569 (E_RNA) where: Base-Base interactions energy: -400.934 where: short stacking energy: -146.948 Base-Backbone interact. energy: 0.269 local terms energy: -130.248167 where: bonds (distance) C4'-P energy: -18.594 bonds (distance) P-C4' energy: -21.100 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -17.306 tors. eta vs tors. theta energy: -41.641 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -484.404848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.404848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.626145 (E_RNA) where: Base-Base interactions energy: -354.326 where: short stacking energy: -129.124 Base-Backbone interact. energy: 0.045 local terms energy: -133.345878 where: bonds (distance) C4'-P energy: -17.376 bonds (distance) P-C4' energy: -27.812 flat angles C4'-P-C4' energy: -29.817 flat angles P-C4'-P energy: -20.697 tors. eta vs tors. theta energy: -37.645 Dist. restrs. and SS energy: 3.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -468.306659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.306659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.894141 (E_RNA) where: Base-Base interactions energy: -352.594 where: short stacking energy: -125.347 Base-Backbone interact. energy: -0.960 local terms energy: -117.339791 where: bonds (distance) C4'-P energy: -16.443 bonds (distance) P-C4' energy: -23.796 flat angles C4'-P-C4' energy: -25.267 flat angles P-C4'-P energy: -17.088 tors. eta vs tors. theta energy: -34.746 Dist. restrs. and SS energy: 2.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -617.388158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.388158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.605354 (E_RNA) where: Base-Base interactions energy: -440.892 where: short stacking energy: -172.367 Base-Backbone interact. energy: -0.001 local terms energy: -176.712764 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -33.588 flat angles C4'-P-C4' energy: -36.315 flat angles P-C4'-P energy: -27.800 tors. eta vs tors. theta energy: -52.448 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -605.627853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.627853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.857973 (E_RNA) where: Base-Base interactions energy: -438.761 where: short stacking energy: -168.642 Base-Backbone interact. energy: -0.005 local terms energy: -167.092238 where: bonds (distance) C4'-P energy: -25.900 bonds (distance) P-C4' energy: -31.116 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -24.937 tors. eta vs tors. theta energy: -53.255 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -593.662636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.662636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.941229 (E_RNA) where: Base-Base interactions energy: -434.955 where: short stacking energy: -168.572 Base-Backbone interact. energy: -0.002 local terms energy: -158.983824 where: bonds (distance) C4'-P energy: -27.795 bonds (distance) P-C4' energy: -26.283 flat angles C4'-P-C4' energy: -32.260 flat angles P-C4'-P energy: -20.717 tors. eta vs tors. theta energy: -51.930 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -590.283760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.283760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.882487 (E_RNA) where: Base-Base interactions energy: -429.246 where: short stacking energy: -168.354 Base-Backbone interact. energy: -0.157 local terms energy: -161.480190 where: bonds (distance) C4'-P energy: -27.803 bonds (distance) P-C4' energy: -31.041 flat angles C4'-P-C4' energy: -29.972 flat angles P-C4'-P energy: -22.930 tors. eta vs tors. theta energy: -49.734 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -556.672237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.672237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.084752 (E_RNA) where: Base-Base interactions energy: -413.120 where: short stacking energy: -155.563 Base-Backbone interact. energy: -0.489 local terms energy: -143.476095 where: bonds (distance) C4'-P energy: -24.770 bonds (distance) P-C4' energy: -28.576 flat angles C4'-P-C4' energy: -24.583 flat angles P-C4'-P energy: -20.032 tors. eta vs tors. theta energy: -45.515 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -581.706679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.706679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.049089 (E_RNA) where: Base-Base interactions energy: -427.497 where: short stacking energy: -169.011 Base-Backbone interact. energy: -0.006 local terms energy: -154.545964 where: bonds (distance) C4'-P energy: -22.777 bonds (distance) P-C4' energy: -20.607 flat angles C4'-P-C4' energy: -33.647 flat angles P-C4'-P energy: -25.325 tors. eta vs tors. theta energy: -52.190 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -533.571426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.571426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.448811 (E_RNA) where: Base-Base interactions energy: -396.758 where: short stacking energy: -150.928 Base-Backbone interact. energy: 2.231 local terms energy: -139.922158 where: bonds (distance) C4'-P energy: -15.855 bonds (distance) P-C4' energy: -28.970 flat angles C4'-P-C4' energy: -31.797 flat angles P-C4'-P energy: -23.398 tors. eta vs tors. theta energy: -39.902 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -528.121043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.121043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.801157 (E_RNA) where: Base-Base interactions energy: -399.342 where: short stacking energy: -146.396 Base-Backbone interact. energy: -0.116 local terms energy: -130.709280 where: bonds (distance) C4'-P energy: -27.530 bonds (distance) P-C4' energy: -21.382 flat angles C4'-P-C4' energy: -27.580 flat angles P-C4'-P energy: -12.195 tors. eta vs tors. theta energy: -42.022 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.366 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -508.941541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.941541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.233273 (E_RNA) where: Base-Base interactions energy: -377.459 where: short stacking energy: -141.314 Base-Backbone interact. energy: -0.037 local terms energy: -131.856990 where: bonds (distance) C4'-P energy: -20.103 bonds (distance) P-C4' energy: -25.562 flat angles C4'-P-C4' energy: -28.638 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -38.077 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -450.588298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.588298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.655583 (E_RNA) where: Base-Base interactions energy: -341.746 where: short stacking energy: -127.682 Base-Backbone interact. energy: 4.342 local terms energy: -115.251704 where: bonds (distance) C4'-P energy: -20.098 bonds (distance) P-C4' energy: -22.954 flat angles C4'-P-C4' energy: -21.560 flat angles P-C4'-P energy: -16.815 tors. eta vs tors. theta energy: -33.824 Dist. restrs. and SS energy: 2.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -607.125396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.125396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.461678 (E_RNA) where: Base-Base interactions energy: -441.614 where: short stacking energy: -171.881 Base-Backbone interact. energy: -0.002 local terms energy: -165.845669 where: bonds (distance) C4'-P energy: -25.780 bonds (distance) P-C4' energy: -32.158 flat angles C4'-P-C4' energy: -30.255 flat angles P-C4'-P energy: -26.672 tors. eta vs tors. theta energy: -50.981 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -602.943795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.943795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.236369 (E_RNA) where: Base-Base interactions energy: -442.535 where: short stacking energy: -174.211 Base-Backbone interact. energy: -0.005 local terms energy: -160.696597 where: bonds (distance) C4'-P energy: -23.195 bonds (distance) P-C4' energy: -31.714 flat angles C4'-P-C4' energy: -33.502 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -49.814 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -607.012480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.012480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.230428 (E_RNA) where: Base-Base interactions energy: -441.911 where: short stacking energy: -171.807 Base-Backbone interact. energy: -0.289 local terms energy: -165.030084 where: bonds (distance) C4'-P energy: -27.381 bonds (distance) P-C4' energy: -24.472 flat angles C4'-P-C4' energy: -36.048 flat angles P-C4'-P energy: -24.102 tors. eta vs tors. theta energy: -53.028 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -588.632986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.632986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.863372 (E_RNA) where: Base-Base interactions energy: -428.009 where: short stacking energy: -164.459 Base-Backbone interact. energy: -0.001 local terms energy: -160.852945 where: bonds (distance) C4'-P energy: -19.514 bonds (distance) P-C4' energy: -31.083 flat angles C4'-P-C4' energy: -34.218 flat angles P-C4'-P energy: -26.386 tors. eta vs tors. theta energy: -49.652 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -554.444598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.444598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.026254 (E_RNA) where: Base-Base interactions energy: -407.782 where: short stacking energy: -155.286 Base-Backbone interact. energy: -0.005 local terms energy: -147.239363 where: bonds (distance) C4'-P energy: -24.216 bonds (distance) P-C4' energy: -26.616 flat angles C4'-P-C4' energy: -24.463 flat angles P-C4'-P energy: -23.810 tors. eta vs tors. theta energy: -48.135 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -574.134558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.134558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.477254 (E_RNA) where: Base-Base interactions energy: -416.977 where: short stacking energy: -165.297 Base-Backbone interact. energy: -0.123 local terms energy: -157.378093 where: bonds (distance) C4'-P energy: -19.775 bonds (distance) P-C4' energy: -28.804 flat angles C4'-P-C4' energy: -36.404 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -48.660 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -524.063200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.063200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.705448 (E_RNA) where: Base-Base interactions energy: -380.672 where: short stacking energy: -145.294 Base-Backbone interact. energy: 0.327 local terms energy: -146.360802 where: bonds (distance) C4'-P energy: -24.944 bonds (distance) P-C4' energy: -26.085 flat angles C4'-P-C4' energy: -31.152 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -40.787 Dist. restrs. and SS energy: 2.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -510.483991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.483991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.242405 (E_RNA) where: Base-Base interactions energy: -388.984 where: short stacking energy: -145.049 Base-Backbone interact. energy: 0.220 local terms energy: -125.656945 where: bonds (distance) C4'-P energy: -10.694 bonds (distance) P-C4' energy: -26.689 flat angles C4'-P-C4' energy: -27.157 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: -39.432 Dist. restrs. and SS energy: 3.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -512.575926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.575926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.320960 (E_RNA) where: Base-Base interactions energy: -381.969 where: short stacking energy: -139.584 Base-Backbone interact. energy: 1.759 local terms energy: -134.097965 where: bonds (distance) C4'-P energy: -22.593 bonds (distance) P-C4' energy: -23.705 flat angles C4'-P-C4' energy: -27.544 flat angles P-C4'-P energy: -14.561 tors. eta vs tors. theta energy: -45.695 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.987 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -439.965695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.965695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.749002 (E_RNA) where: Base-Base interactions energy: -321.546 where: short stacking energy: -112.368 Base-Backbone interact. energy: 0.923 local terms energy: -124.126657 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -21.174 flat angles C4'-P-C4' energy: -27.816 flat angles P-C4'-P energy: -18.439 tors. eta vs tors. theta energy: -34.039 Dist. restrs. and SS energy: 4.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -605.695841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.695841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.008877 (E_RNA) where: Base-Base interactions energy: -437.532 where: short stacking energy: -171.870 Base-Backbone interact. energy: -0.124 local terms energy: -168.352788 where: bonds (distance) C4'-P energy: -31.500 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -33.902 flat angles P-C4'-P energy: -25.929 tors. eta vs tors. theta energy: -52.027 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -605.678603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.678603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.899784 (E_RNA) where: Base-Base interactions energy: -435.149 where: short stacking energy: -166.435 Base-Backbone interact. energy: -0.001 local terms energy: -170.749758 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -31.221 flat angles C4'-P-C4' energy: -34.002 flat angles P-C4'-P energy: -25.652 tors. eta vs tors. theta energy: -52.009 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -592.668812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.668812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.712159 (E_RNA) where: Base-Base interactions energy: -432.797 where: short stacking energy: -163.010 Base-Backbone interact. energy: -0.047 local terms energy: -160.432021 where: bonds (distance) C4'-P energy: -25.440 bonds (distance) P-C4' energy: -28.033 flat angles C4'-P-C4' energy: -33.559 flat angles P-C4'-P energy: -24.412 tors. eta vs tors. theta energy: -48.988 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.564 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -589.188394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.188394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.033171 (E_RNA) where: Base-Base interactions energy: -430.453 where: short stacking energy: -167.450 Base-Backbone interact. energy: -0.001 local terms energy: -159.579444 where: bonds (distance) C4'-P energy: -24.704 bonds (distance) P-C4' energy: -28.663 flat angles C4'-P-C4' energy: -32.724 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -49.574 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -586.972354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.972354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.108282 (E_RNA) where: Base-Base interactions energy: -429.391 where: short stacking energy: -165.400 Base-Backbone interact. energy: -0.006 local terms energy: -157.711427 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -24.034 flat angles C4'-P-C4' energy: -34.550 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -50.271 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -571.879786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.879786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.242335 (E_RNA) where: Base-Base interactions energy: -418.397 where: short stacking energy: -163.614 Base-Backbone interact. energy: -0.008 local terms energy: -153.837377 where: bonds (distance) C4'-P energy: -32.275 bonds (distance) P-C4' energy: -25.632 flat angles C4'-P-C4' energy: -27.067 flat angles P-C4'-P energy: -19.897 tors. eta vs tors. theta energy: -48.967 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -513.760476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.760476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.438137 (E_RNA) where: Base-Base interactions energy: -369.591 where: short stacking energy: -134.858 Base-Backbone interact. energy: 2.646 local terms energy: -147.493372 where: bonds (distance) C4'-P energy: -31.478 bonds (distance) P-C4' energy: -33.968 flat angles C4'-P-C4' energy: -29.865 flat angles P-C4'-P energy: -11.326 tors. eta vs tors. theta energy: -40.858 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -507.803218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.803218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.033348 (E_RNA) where: Base-Base interactions energy: -374.106 where: short stacking energy: -142.438 Base-Backbone interact. energy: -0.505 local terms energy: -135.421820 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -18.208 flat angles C4'-P-C4' energy: -32.208 flat angles P-C4'-P energy: -23.207 tors. eta vs tors. theta energy: -38.190 Dist. restrs. and SS energy: 2.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -477.692689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.692689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.901614 (E_RNA) where: Base-Base interactions energy: -350.750 where: short stacking energy: -124.887 Base-Backbone interact. energy: -0.032 local terms energy: -129.119563 where: bonds (distance) C4'-P energy: -24.241 bonds (distance) P-C4' energy: -25.801 flat angles C4'-P-C4' energy: -24.530 flat angles P-C4'-P energy: -19.991 tors. eta vs tors. theta energy: -34.557 Dist. restrs. and SS energy: 2.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -524.752931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.752931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.304311 (E_RNA) where: Base-Base interactions energy: -394.229 where: short stacking energy: -149.556 Base-Backbone interact. energy: -0.043 local terms energy: -132.345323 where: bonds (distance) C4'-P energy: -23.604 bonds (distance) P-C4' energy: -20.448 flat angles C4'-P-C4' energy: -23.772 flat angles P-C4'-P energy: -19.981 tors. eta vs tors. theta energy: -44.541 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.312 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -616.441449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.441449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.571791 (E_RNA) where: Base-Base interactions energy: -448.407 where: short stacking energy: -171.846 Base-Backbone interact. energy: -0.001 local terms energy: -168.163672 where: bonds (distance) C4'-P energy: -26.911 bonds (distance) P-C4' energy: -29.498 flat angles C4'-P-C4' energy: -32.193 flat angles P-C4'-P energy: -28.078 tors. eta vs tors. theta energy: -51.484 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -601.110464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.110464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.251816 (E_RNA) where: Base-Base interactions energy: -438.757 where: short stacking energy: -170.636 Base-Backbone interact. energy: -0.000 local terms energy: -162.494505 where: bonds (distance) C4'-P energy: -23.433 bonds (distance) P-C4' energy: -29.439 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -28.503 tors. eta vs tors. theta energy: -50.094 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -588.537603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.537603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.825460 (E_RNA) where: Base-Base interactions energy: -428.248 where: short stacking energy: -164.164 Base-Backbone interact. energy: -0.002 local terms energy: -160.575431 where: bonds (distance) C4'-P energy: -25.918 bonds (distance) P-C4' energy: -29.304 flat angles C4'-P-C4' energy: -32.909 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -49.059 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -587.584867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.584867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.181307 (E_RNA) where: Base-Base interactions energy: -430.202 where: short stacking energy: -171.878 Base-Backbone interact. energy: -0.001 local terms energy: -159.731939 where: bonds (distance) C4'-P energy: -28.107 bonds (distance) P-C4' energy: -29.666 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -23.851 tors. eta vs tors. theta energy: -48.257 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.754 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -581.724272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.724272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.049574 (E_RNA) where: Base-Base interactions energy: -428.954 where: short stacking energy: -169.626 Base-Backbone interact. energy: -0.001 local terms energy: -153.095377 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -29.752 flat angles C4'-P-C4' energy: -28.358 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -51.364 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -568.392886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.392886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.654821 (E_RNA) where: Base-Base interactions energy: -411.543 where: short stacking energy: -156.399 Base-Backbone interact. energy: -0.257 local terms energy: -156.854931 where: bonds (distance) C4'-P energy: -30.387 bonds (distance) P-C4' energy: -25.298 flat angles C4'-P-C4' energy: -32.390 flat angles P-C4'-P energy: -19.976 tors. eta vs tors. theta energy: -48.805 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -516.908826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.908826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.700021 (E_RNA) where: Base-Base interactions energy: -393.090 where: short stacking energy: -148.776 Base-Backbone interact. energy: 4.200 local terms energy: -128.810862 where: bonds (distance) C4'-P energy: -21.165 bonds (distance) P-C4' energy: -25.883 flat angles C4'-P-C4' energy: -24.243 flat angles P-C4'-P energy: -19.559 tors. eta vs tors. theta energy: -37.960 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -471.356764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.356764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.452903 (E_RNA) where: Base-Base interactions energy: -342.198 where: short stacking energy: -121.308 Base-Backbone interact. energy: 0.071 local terms energy: -132.326713 where: bonds (distance) C4'-P energy: -26.715 bonds (distance) P-C4' energy: -15.407 flat angles C4'-P-C4' energy: -30.191 flat angles P-C4'-P energy: -24.212 tors. eta vs tors. theta energy: -35.803 Dist. restrs. and SS energy: 3.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -504.447541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.447541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.990999 (E_RNA) where: Base-Base interactions energy: -372.546 where: short stacking energy: -140.066 Base-Backbone interact. energy: -0.360 local terms energy: -136.084248 where: bonds (distance) C4'-P energy: -24.787 bonds (distance) P-C4' energy: -27.891 flat angles C4'-P-C4' energy: -23.956 flat angles P-C4'-P energy: -20.231 tors. eta vs tors. theta energy: -39.219 Dist. restrs. and SS energy: 4.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -539.667560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.667560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.337879 (E_RNA) where: Base-Base interactions energy: -403.989 where: short stacking energy: -150.915 Base-Backbone interact. energy: -0.062 local terms energy: -136.844038 where: bonds (distance) C4'-P energy: -21.870 bonds (distance) P-C4' energy: -17.189 flat angles C4'-P-C4' energy: -31.395 flat angles P-C4'-P energy: -15.857 tors. eta vs tors. theta energy: -50.533 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.556 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -610.520655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.520655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.686239 (E_RNA) where: Base-Base interactions energy: -445.004 where: short stacking energy: -172.996 Base-Backbone interact. energy: -0.001 local terms energy: -165.680363 where: bonds (distance) C4'-P energy: -29.819 bonds (distance) P-C4' energy: -25.043 flat angles C4'-P-C4' energy: -34.286 flat angles P-C4'-P energy: -27.090 tors. eta vs tors. theta energy: -49.442 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -591.529809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.529809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.737888 (E_RNA) where: Base-Base interactions energy: -435.319 where: short stacking energy: -170.045 Base-Backbone interact. energy: -0.001 local terms energy: -156.417748 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -26.664 flat angles C4'-P-C4' energy: -32.012 flat angles P-C4'-P energy: -19.411 tors. eta vs tors. theta energy: -51.126 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -599.327146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.327146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.644989 (E_RNA) where: Base-Base interactions energy: -436.627 where: short stacking energy: -166.246 Base-Backbone interact. energy: -0.127 local terms energy: -163.022975 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -29.898 flat angles C4'-P-C4' energy: -31.958 flat angles P-C4'-P energy: -24.379 tors. eta vs tors. theta energy: -51.572 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -582.363756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.363756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.837891 (E_RNA) where: Base-Base interactions energy: -433.575 where: short stacking energy: -166.194 Base-Backbone interact. energy: -0.044 local terms energy: -149.218405 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -22.723 flat angles C4'-P-C4' energy: -32.147 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -49.386 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -581.921698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.921698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.139280 (E_RNA) where: Base-Base interactions energy: -424.480 where: short stacking energy: -160.199 Base-Backbone interact. energy: -0.002 local terms energy: -157.658080 where: bonds (distance) C4'-P energy: -30.176 bonds (distance) P-C4' energy: -21.054 flat angles C4'-P-C4' energy: -34.091 flat angles P-C4'-P energy: -23.154 tors. eta vs tors. theta energy: -49.184 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -576.306274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.306274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.717819 (E_RNA) where: Base-Base interactions energy: -414.613 where: short stacking energy: -161.150 Base-Backbone interact. energy: -0.001 local terms energy: -162.103870 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -26.039 flat angles C4'-P-C4' energy: -33.663 flat angles P-C4'-P energy: -26.889 tors. eta vs tors. theta energy: -48.959 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -512.269398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.269398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.853032 (E_RNA) where: Base-Base interactions energy: -376.627 where: short stacking energy: -139.002 Base-Backbone interact. energy: -0.223 local terms energy: -136.003045 where: bonds (distance) C4'-P energy: -20.926 bonds (distance) P-C4' energy: -18.891 flat angles C4'-P-C4' energy: -32.609 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -40.716 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -459.508402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.508402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.742316 (E_RNA) where: Base-Base interactions energy: -338.264 where: short stacking energy: -129.466 Base-Backbone interact. energy: 0.621 local terms energy: -129.099838 where: bonds (distance) C4'-P energy: -24.803 bonds (distance) P-C4' energy: -28.367 flat angles C4'-P-C4' energy: -23.608 flat angles P-C4'-P energy: -18.606 tors. eta vs tors. theta energy: -33.717 Dist. restrs. and SS energy: 7.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -556.207092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.207092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.634962 (E_RNA) where: Base-Base interactions energy: -398.314 where: short stacking energy: -147.458 Base-Backbone interact. energy: 2.398 local terms energy: -160.719214 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -26.237 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -27.001 tors. eta vs tors. theta energy: -50.792 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -499.082606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.082606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.157967 (E_RNA) where: Base-Base interactions energy: -373.367 where: short stacking energy: -138.940 Base-Backbone interact. energy: -1.738 local terms energy: -125.053290 where: bonds (distance) C4'-P energy: -18.665 bonds (distance) P-C4' energy: -20.799 flat angles C4'-P-C4' energy: -25.021 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -38.551 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -610.117715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.117715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.304410 (E_RNA) where: Base-Base interactions energy: -443.888 where: short stacking energy: -171.413 Base-Backbone interact. energy: -0.042 local terms energy: -166.374457 where: bonds (distance) C4'-P energy: -27.076 bonds (distance) P-C4' energy: -34.305 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -25.113 tors. eta vs tors. theta energy: -48.764 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -590.627181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.627181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.777550 (E_RNA) where: Base-Base interactions energy: -434.203 where: short stacking energy: -165.226 Base-Backbone interact. energy: -0.007 local terms energy: -156.628434 where: bonds (distance) C4'-P energy: -25.151 bonds (distance) P-C4' energy: -25.911 flat angles C4'-P-C4' energy: -33.941 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -49.683 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -596.830864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.830864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.885833 (E_RNA) where: Base-Base interactions energy: -441.603 where: short stacking energy: -168.857 Base-Backbone interact. energy: -0.128 local terms energy: -155.154548 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -28.340 flat angles C4'-P-C4' energy: -26.734 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -49.681 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -586.404287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.404287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.731286 (E_RNA) where: Base-Base interactions energy: -439.313 where: short stacking energy: -173.521 Base-Backbone interact. energy: -0.002 local terms energy: -148.031030 where: bonds (distance) C4'-P energy: -10.465 bonds (distance) P-C4' energy: -30.267 flat angles C4'-P-C4' energy: -33.366 flat angles P-C4'-P energy: -23.751 tors. eta vs tors. theta energy: -50.183 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.615 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -575.950540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.950540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.055548 (E_RNA) where: Base-Base interactions energy: -437.666 where: short stacking energy: -168.564 Base-Backbone interact. energy: -0.001 local terms energy: -138.388658 where: bonds (distance) C4'-P energy: -19.164 bonds (distance) P-C4' energy: -16.547 flat angles C4'-P-C4' energy: -30.437 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -47.883 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -576.125515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.125515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.205459 (E_RNA) where: Base-Base interactions energy: -430.736 where: short stacking energy: -167.040 Base-Backbone interact. energy: -0.081 local terms energy: -145.387914 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -23.759 flat angles C4'-P-C4' energy: -26.545 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -48.874 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -529.692314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.692314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.002209 (E_RNA) where: Base-Base interactions energy: -386.731 where: short stacking energy: -141.101 Base-Backbone interact. energy: 1.104 local terms energy: -144.375339 where: bonds (distance) C4'-P energy: -26.255 bonds (distance) P-C4' energy: -22.979 flat angles C4'-P-C4' energy: -34.757 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -39.947 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -554.147837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.147837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.436839 (E_RNA) where: Base-Base interactions energy: -414.014 where: short stacking energy: -159.362 Base-Backbone interact. energy: -0.010 local terms energy: -140.412704 where: bonds (distance) C4'-P energy: -23.952 bonds (distance) P-C4' energy: -22.216 flat angles C4'-P-C4' energy: -23.903 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -48.187 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -436.922133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.922133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.218863 (E_RNA) where: Base-Base interactions energy: -323.127 where: short stacking energy: -117.634 Base-Backbone interact. energy: -0.910 local terms energy: -115.182105 where: bonds (distance) C4'-P energy: -20.081 bonds (distance) P-C4' energy: -21.288 flat angles C4'-P-C4' energy: -23.238 flat angles P-C4'-P energy: -19.354 tors. eta vs tors. theta energy: -31.221 Dist. restrs. and SS energy: 2.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -486.351933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.351933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.625934 (E_RNA) where: Base-Base interactions energy: -360.406 where: short stacking energy: -133.282 Base-Backbone interact. energy: -0.354 local terms energy: -127.866853 where: bonds (distance) C4'-P energy: -26.486 bonds (distance) P-C4' energy: -15.994 flat angles C4'-P-C4' energy: -25.933 flat angles P-C4'-P energy: -20.956 tors. eta vs tors. theta energy: -38.499 Dist. restrs. and SS energy: 2.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -611.495453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.495453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.602460 (E_RNA) where: Base-Base interactions energy: -445.296 where: short stacking energy: -170.335 Base-Backbone interact. energy: -0.001 local terms energy: -166.305358 where: bonds (distance) C4'-P energy: -29.041 bonds (distance) P-C4' energy: -30.121 flat angles C4'-P-C4' energy: -28.995 flat angles P-C4'-P energy: -26.399 tors. eta vs tors. theta energy: -51.749 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -599.006776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.006776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.272970 (E_RNA) where: Base-Base interactions energy: -435.972 where: short stacking energy: -167.579 Base-Backbone interact. energy: -0.000 local terms energy: -164.746421 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -30.919 flat angles C4'-P-C4' energy: -33.489 flat angles P-C4'-P energy: -23.927 tors. eta vs tors. theta energy: -50.172 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.446 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -595.535011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.535011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.934525 (E_RNA) where: Base-Base interactions energy: -436.818 where: short stacking energy: -171.315 Base-Backbone interact. energy: -0.002 local terms energy: -159.114469 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -26.202 flat angles C4'-P-C4' energy: -33.413 flat angles P-C4'-P energy: -25.869 tors. eta vs tors. theta energy: -50.240 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -591.068988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.068988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.294125 (E_RNA) where: Base-Base interactions energy: -439.740 where: short stacking energy: -170.154 Base-Backbone interact. energy: -0.002 local terms energy: -151.552280 where: bonds (distance) C4'-P energy: -26.037 bonds (distance) P-C4' energy: -26.040 flat angles C4'-P-C4' energy: -31.104 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -50.180 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -572.658151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.658151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.954434 (E_RNA) where: Base-Base interactions energy: -434.836 where: short stacking energy: -173.184 Base-Backbone interact. energy: -0.002 local terms energy: -138.116324 where: bonds (distance) C4'-P energy: -21.864 bonds (distance) P-C4' energy: -24.620 flat angles C4'-P-C4' energy: -25.009 flat angles P-C4'-P energy: -16.536 tors. eta vs tors. theta energy: -50.088 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -579.797783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.797783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.648503 (E_RNA) where: Base-Base interactions energy: -428.891 where: short stacking energy: -163.169 Base-Backbone interact. energy: 0.019 local terms energy: -151.776678 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -21.541 flat angles C4'-P-C4' energy: -33.381 flat angles P-C4'-P energy: -24.644 tors. eta vs tors. theta energy: -49.076 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -565.352634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.352634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.426155 (E_RNA) where: Base-Base interactions energy: -426.349 where: short stacking energy: -161.753 Base-Backbone interact. energy: -0.082 local terms energy: -138.995372 where: bonds (distance) C4'-P energy: -17.372 bonds (distance) P-C4' energy: -28.269 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -20.186 tors. eta vs tors. theta energy: -44.334 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -513.149589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.149589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.253893 (E_RNA) where: Base-Base interactions energy: -387.337 where: short stacking energy: -140.140 Base-Backbone interact. energy: 2.780 local terms energy: -129.697611 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -21.482 flat angles C4'-P-C4' energy: -27.472 flat angles P-C4'-P energy: -17.167 tors. eta vs tors. theta energy: -39.698 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -467.536289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.536289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.668214 (E_RNA) where: Base-Base interactions energy: -360.399 where: short stacking energy: -134.156 Base-Backbone interact. energy: 0.245 local terms energy: -108.514603 where: bonds (distance) C4'-P energy: -21.421 bonds (distance) P-C4' energy: -16.514 flat angles C4'-P-C4' energy: -18.343 flat angles P-C4'-P energy: -18.560 tors. eta vs tors. theta energy: -33.676 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -457.053491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.053491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.676904 (E_RNA) where: Base-Base interactions energy: -343.478 where: short stacking energy: -124.460 Base-Backbone interact. energy: 1.414 local terms energy: -120.612863 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -20.861 flat angles C4'-P-C4' energy: -27.839 flat angles P-C4'-P energy: -20.640 tors. eta vs tors. theta energy: -30.656 Dist. restrs. and SS energy: 5.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -612.048389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.048389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.226327 (E_RNA) where: Base-Base interactions energy: -446.381 where: short stacking energy: -176.720 Base-Backbone interact. energy: -0.003 local terms energy: -165.842293 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -30.693 flat angles C4'-P-C4' energy: -35.333 flat angles P-C4'-P energy: -24.665 tors. eta vs tors. theta energy: -50.843 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -603.829215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.829215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.305944 (E_RNA) where: Base-Base interactions energy: -445.630 where: short stacking energy: -172.854 Base-Backbone interact. energy: -0.361 local terms energy: -158.315490 where: bonds (distance) C4'-P energy: -20.693 bonds (distance) P-C4' energy: -24.939 flat angles C4'-P-C4' energy: -36.704 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: -52.899 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -600.413121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.413121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.625082 (E_RNA) where: Base-Base interactions energy: -436.734 where: short stacking energy: -171.826 Base-Backbone interact. energy: -0.238 local terms energy: -163.797554 where: bonds (distance) C4'-P energy: -27.022 bonds (distance) P-C4' energy: -28.461 flat angles C4'-P-C4' energy: -33.174 flat angles P-C4'-P energy: -24.347 tors. eta vs tors. theta energy: -50.793 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -582.529872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.529872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.835077 (E_RNA) where: Base-Base interactions energy: -432.171 where: short stacking energy: -163.576 Base-Backbone interact. energy: -0.001 local terms energy: -151.155653 where: bonds (distance) C4'-P energy: -19.975 bonds (distance) P-C4' energy: -26.606 flat angles C4'-P-C4' energy: -29.815 flat angles P-C4'-P energy: -24.547 tors. eta vs tors. theta energy: -50.213 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.493 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -592.825759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.825759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.102320 (E_RNA) where: Base-Base interactions energy: -439.750 where: short stacking energy: -171.902 Base-Backbone interact. energy: -0.126 local terms energy: -153.226181 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -18.079 flat angles C4'-P-C4' energy: -34.597 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: -48.593 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -575.196594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.196594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.467496 (E_RNA) where: Base-Base interactions energy: -432.025 where: short stacking energy: -164.003 Base-Backbone interact. energy: -0.002 local terms energy: -143.439918 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -21.087 flat angles C4'-P-C4' energy: -28.274 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: -49.482 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -564.204602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.204602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.610368 (E_RNA) where: Base-Base interactions energy: -422.155 where: short stacking energy: -153.977 Base-Backbone interact. energy: -0.028 local terms energy: -142.798842 where: bonds (distance) C4'-P energy: -18.637 bonds (distance) P-C4' energy: -24.365 flat angles C4'-P-C4' energy: -27.552 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -50.269 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -493.881328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.881328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.275990 (E_RNA) where: Base-Base interactions energy: -366.056 where: short stacking energy: -139.146 Base-Backbone interact. energy: -0.855 local terms energy: -133.587439 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -19.734 flat angles C4'-P-C4' energy: -30.199 flat angles P-C4'-P energy: -23.994 tors. eta vs tors. theta energy: -34.830 Dist. restrs. and SS energy: 6.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -503.222141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.222141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.292755 (E_RNA) where: Base-Base interactions energy: -385.775 where: short stacking energy: -148.294 Base-Backbone interact. energy: 1.007 local terms energy: -119.525172 where: bonds (distance) C4'-P energy: -17.901 bonds (distance) P-C4' energy: -25.133 flat angles C4'-P-C4' energy: -21.867 flat angles P-C4'-P energy: -18.007 tors. eta vs tors. theta energy: -36.617 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -452.712440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.712440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.791694 (E_RNA) where: Base-Base interactions energy: -346.791 where: short stacking energy: -128.409 Base-Backbone interact. energy: 2.166 local terms energy: -114.166906 where: bonds (distance) C4'-P energy: -15.527 bonds (distance) P-C4' energy: -16.927 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -18.352 tors. eta vs tors. theta energy: -31.991 Dist. restrs. and SS energy: 6.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -605.506019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.506019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.687269 (E_RNA) where: Base-Base interactions energy: -442.409 where: short stacking energy: -167.906 Base-Backbone interact. energy: -0.003 local terms energy: -163.275003 where: bonds (distance) C4'-P energy: -29.726 bonds (distance) P-C4' energy: -28.879 flat angles C4'-P-C4' energy: -30.177 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: -49.810 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -602.267084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.267084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.631001 (E_RNA) where: Base-Base interactions energy: -433.720 where: short stacking energy: -168.053 Base-Backbone interact. energy: -0.157 local terms energy: -168.849512 where: bonds (distance) C4'-P energy: -27.813 bonds (distance) P-C4' energy: -27.673 flat angles C4'-P-C4' energy: -35.325 flat angles P-C4'-P energy: -27.178 tors. eta vs tors. theta energy: -50.860 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -590.353376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.353376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.695141 (E_RNA) where: Base-Base interactions energy: -438.496 where: short stacking energy: -170.714 Base-Backbone interact. energy: -0.002 local terms energy: -152.197209 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -24.770 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -48.627 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -588.222458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.222458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.361861 (E_RNA) where: Base-Base interactions energy: -438.275 where: short stacking energy: -170.408 Base-Backbone interact. energy: -0.001 local terms energy: -150.085477 where: bonds (distance) C4'-P energy: -23.123 bonds (distance) P-C4' energy: -22.510 flat angles C4'-P-C4' energy: -30.577 flat angles P-C4'-P energy: -24.263 tors. eta vs tors. theta energy: -49.612 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -581.757252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.757252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.799236 (E_RNA) where: Base-Base interactions energy: -434.915 where: short stacking energy: -169.536 Base-Backbone interact. energy: -0.004 local terms energy: -146.880890 where: bonds (distance) C4'-P energy: -32.486 bonds (distance) P-C4' energy: -21.047 flat angles C4'-P-C4' energy: -24.422 flat angles P-C4'-P energy: -20.697 tors. eta vs tors. theta energy: -48.229 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -576.769311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.769311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.081386 (E_RNA) where: Base-Base interactions energy: -427.280 where: short stacking energy: -169.849 Base-Backbone interact. energy: -0.053 local terms energy: -149.748046 where: bonds (distance) C4'-P energy: -21.542 bonds (distance) P-C4' energy: -29.719 flat angles C4'-P-C4' energy: -32.827 flat angles P-C4'-P energy: -17.619 tors. eta vs tors. theta energy: -48.041 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -567.540011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.540011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.281538 (E_RNA) where: Base-Base interactions energy: -416.157 where: short stacking energy: -160.354 Base-Backbone interact. energy: -0.860 local terms energy: -151.878557 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -32.673 flat angles P-C4'-P energy: -19.280 tors. eta vs tors. theta energy: -49.959 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.615 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -518.151615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.151615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.511488 (E_RNA) where: Base-Base interactions energy: -388.105 where: short stacking energy: -135.610 Base-Backbone interact. energy: 2.434 local terms energy: -132.840312 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -23.222 flat angles C4'-P-C4' energy: -27.926 flat angles P-C4'-P energy: -20.097 tors. eta vs tors. theta energy: -40.057 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -445.028318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.028318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.831669 (E_RNA) where: Base-Base interactions energy: -339.545 where: short stacking energy: -119.869 Base-Backbone interact. energy: -0.050 local terms energy: -110.236186 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -15.965 flat angles C4'-P-C4' energy: -24.638 flat angles P-C4'-P energy: -14.413 tors. eta vs tors. theta energy: -30.658 Dist. restrs. and SS energy: 4.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -495.763222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.763222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.663313 (E_RNA) where: Base-Base interactions energy: -373.381 where: short stacking energy: -139.106 Base-Backbone interact. energy: 3.975 local terms energy: -130.257041 where: bonds (distance) C4'-P energy: -17.608 bonds (distance) P-C4' energy: -21.918 flat angles C4'-P-C4' energy: -28.750 flat angles P-C4'-P energy: -19.662 tors. eta vs tors. theta energy: -42.319 Dist. restrs. and SS energy: 3.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -605.899489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.899489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.376490 (E_RNA) where: Base-Base interactions energy: -438.686 where: short stacking energy: -168.165 Base-Backbone interact. energy: -0.001 local terms energy: -167.688688 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -31.158 flat angles C4'-P-C4' energy: -33.966 flat angles P-C4'-P energy: -25.510 tors. eta vs tors. theta energy: -51.739 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -599.728699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.728699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.855644 (E_RNA) where: Base-Base interactions energy: -437.226 where: short stacking energy: -168.599 Base-Backbone interact. energy: -0.001 local terms energy: -162.628375 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -32.278 flat angles C4'-P-C4' energy: -31.259 flat angles P-C4'-P energy: -25.553 tors. eta vs tors. theta energy: -49.850 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -591.962893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.962893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.321417 (E_RNA) where: Base-Base interactions energy: -434.507 where: short stacking energy: -169.840 Base-Backbone interact. energy: -0.001 local terms energy: -157.813076 where: bonds (distance) C4'-P energy: -28.864 bonds (distance) P-C4' energy: -24.294 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: -52.426 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -593.939872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.939872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.524492 (E_RNA) where: Base-Base interactions energy: -438.876 where: short stacking energy: -171.843 Base-Backbone interact. energy: -0.002 local terms energy: -155.647089 where: bonds (distance) C4'-P energy: -23.620 bonds (distance) P-C4' energy: -31.700 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -19.340 tors. eta vs tors. theta energy: -51.550 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -584.074967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.074967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.224826 (E_RNA) where: Base-Base interactions energy: -427.307 where: short stacking energy: -163.631 Base-Backbone interact. energy: -0.332 local terms energy: -156.640296 where: bonds (distance) C4'-P energy: -20.570 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -32.644 flat angles P-C4'-P energy: -28.092 tors. eta vs tors. theta energy: -49.849 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -575.890072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.890072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.166891 (E_RNA) where: Base-Base interactions energy: -423.587 where: short stacking energy: -158.550 Base-Backbone interact. energy: -0.023 local terms energy: -153.801029 where: bonds (distance) C4'-P energy: -25.400 bonds (distance) P-C4' energy: -29.314 flat angles C4'-P-C4' energy: -29.027 flat angles P-C4'-P energy: -21.071 tors. eta vs tors. theta energy: -48.989 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.244 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -570.198712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.198712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.489772 (E_RNA) where: Base-Base interactions energy: -425.707 where: short stacking energy: -160.770 Base-Backbone interact. energy: -0.013 local terms energy: -145.395554 where: bonds (distance) C4'-P energy: -23.409 bonds (distance) P-C4' energy: -32.287 flat angles C4'-P-C4' energy: -28.513 flat angles P-C4'-P energy: -14.936 tors. eta vs tors. theta energy: -46.250 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.626 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -520.621909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.621909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.225996 (E_RNA) where: Base-Base interactions energy: -384.846 where: short stacking energy: -143.243 Base-Backbone interact. energy: -0.579 local terms energy: -135.800438 where: bonds (distance) C4'-P energy: -25.533 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -25.867 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -36.831 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -417.720730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.720730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.286102 (E_RNA) where: Base-Base interactions energy: -308.430 where: short stacking energy: -123.347 Base-Backbone interact. energy: -0.490 local terms energy: -114.366459 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -22.893 flat angles C4'-P-C4' energy: -17.490 flat angles P-C4'-P energy: -18.928 tors. eta vs tors. theta energy: -31.631 Dist. restrs. and SS energy: 5.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -494.172832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.172832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.996845 (E_RNA) where: Base-Base interactions energy: -366.446 where: short stacking energy: -137.179 Base-Backbone interact. energy: 0.788 local terms energy: -131.339078 where: bonds (distance) C4'-P energy: -20.485 bonds (distance) P-C4' energy: -21.416 flat angles C4'-P-C4' energy: -27.778 flat angles P-C4'-P energy: -25.546 tors. eta vs tors. theta energy: -36.114 Dist. restrs. and SS energy: 2.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -612.514882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.514882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.586118 (E_RNA) where: Base-Base interactions energy: -444.689 where: short stacking energy: -178.923 Base-Backbone interact. energy: -0.003 local terms energy: -167.893308 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -28.988 flat angles C4'-P-C4' energy: -34.141 flat angles P-C4'-P energy: -26.657 tors. eta vs tors. theta energy: -51.388 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -604.611647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.611647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.713892 (E_RNA) where: Base-Base interactions energy: -439.352 where: short stacking energy: -169.800 Base-Backbone interact. energy: -0.123 local terms energy: -165.239102 where: bonds (distance) C4'-P energy: -25.923 bonds (distance) P-C4' energy: -31.835 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -26.299 tors. eta vs tors. theta energy: -49.691 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -592.660083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.660083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.752956 (E_RNA) where: Base-Base interactions energy: -436.583 where: short stacking energy: -170.836 Base-Backbone interact. energy: -0.001 local terms energy: -156.169182 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -27.732 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -24.003 tors. eta vs tors. theta energy: -50.832 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -588.819995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.819995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.264689 (E_RNA) where: Base-Base interactions energy: -432.015 where: short stacking energy: -168.201 Base-Backbone interact. energy: -0.003 local terms energy: -157.246626 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -27.500 flat angles C4'-P-C4' energy: -32.413 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -49.671 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -579.093883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.093883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.476506 (E_RNA) where: Base-Base interactions energy: -421.001 where: short stacking energy: -164.341 Base-Backbone interact. energy: -0.021 local terms energy: -158.552538 where: bonds (distance) C4'-P energy: -29.608 bonds (distance) P-C4' energy: -23.799 flat angles C4'-P-C4' energy: -35.663 flat angles P-C4'-P energy: -20.523 tors. eta vs tors. theta energy: -48.960 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -569.582624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.582624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.099343 (E_RNA) where: Base-Base interactions energy: -421.340 where: short stacking energy: -161.494 Base-Backbone interact. energy: -0.000 local terms energy: -148.759111 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -21.914 flat angles C4'-P-C4' energy: -29.680 flat angles P-C4'-P energy: -21.377 tors. eta vs tors. theta energy: -49.285 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -566.025262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.025262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.534685 (E_RNA) where: Base-Base interactions energy: -430.689 where: short stacking energy: -168.232 Base-Backbone interact. energy: -0.000 local terms energy: -135.845333 where: bonds (distance) C4'-P energy: -14.490 bonds (distance) P-C4' energy: -21.084 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -19.006 tors. eta vs tors. theta energy: -49.179 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -514.178395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.178395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.166888 (E_RNA) where: Base-Base interactions energy: -382.642 where: short stacking energy: -140.655 Base-Backbone interact. energy: -0.555 local terms energy: -132.970184 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -26.391 flat angles C4'-P-C4' energy: -31.178 flat angles P-C4'-P energy: -10.832 tors. eta vs tors. theta energy: -40.153 Dist. restrs. and SS energy: 1.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -503.938883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.938883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.785865 (E_RNA) where: Base-Base interactions energy: -381.646 where: short stacking energy: -147.903 Base-Backbone interact. energy: 1.892 local terms energy: -125.031013 where: bonds (distance) C4'-P energy: -21.298 bonds (distance) P-C4' energy: -19.509 flat angles C4'-P-C4' energy: -29.565 flat angles P-C4'-P energy: -13.357 tors. eta vs tors. theta energy: -41.302 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -445.325638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.325638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.403967 (E_RNA) where: Base-Base interactions energy: -323.377 where: short stacking energy: -125.764 Base-Backbone interact. energy: 2.472 local terms energy: -129.499746 where: bonds (distance) C4'-P energy: -27.627 bonds (distance) P-C4' energy: -25.642 flat angles C4'-P-C4' energy: -27.904 flat angles P-C4'-P energy: -17.167 tors. eta vs tors. theta energy: -31.159 Dist. restrs. and SS energy: 5.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -604.322671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.322671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.632553 (E_RNA) where: Base-Base interactions energy: -443.253 where: short stacking energy: -172.991 Base-Backbone interact. energy: -0.576 local terms energy: -160.803090 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -29.602 flat angles C4'-P-C4' energy: -33.678 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -51.582 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -600.812522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.812522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.994418 (E_RNA) where: Base-Base interactions energy: -434.334 where: short stacking energy: -168.787 Base-Backbone interact. energy: -0.003 local terms energy: -166.657476 where: bonds (distance) C4'-P energy: -31.609 bonds (distance) P-C4' energy: -27.640 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -27.387 tors. eta vs tors. theta energy: -48.223 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -594.059521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.059521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.366100 (E_RNA) where: Base-Base interactions energy: -439.262 where: short stacking energy: -173.707 Base-Backbone interact. energy: -0.002 local terms energy: -155.101628 where: bonds (distance) C4'-P energy: -28.545 bonds (distance) P-C4' energy: -24.570 flat angles C4'-P-C4' energy: -32.205 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -49.973 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -589.127748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.127748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.690122 (E_RNA) where: Base-Base interactions energy: -433.588 where: short stacking energy: -172.436 Base-Backbone interact. energy: -0.010 local terms energy: -156.092068 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -25.090 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -49.977 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -580.580236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.580236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.243057 (E_RNA) where: Base-Base interactions energy: -427.986 where: short stacking energy: -167.254 Base-Backbone interact. energy: -0.005 local terms energy: -153.252077 where: bonds (distance) C4'-P energy: -30.189 bonds (distance) P-C4' energy: -20.898 flat angles C4'-P-C4' energy: -31.101 flat angles P-C4'-P energy: -21.167 tors. eta vs tors. theta energy: -49.897 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -581.734182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.734182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.964721 (E_RNA) where: Base-Base interactions energy: -424.350 where: short stacking energy: -163.772 Base-Backbone interact. energy: -0.001 local terms energy: -157.613852 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -25.025 flat angles C4'-P-C4' energy: -33.397 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -51.805 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -563.667211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.667211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.793324 (E_RNA) where: Base-Base interactions energy: -412.254 where: short stacking energy: -152.466 Base-Backbone interact. energy: -0.001 local terms energy: -151.538796 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -24.554 flat angles C4'-P-C4' energy: -32.354 flat angles P-C4'-P energy: -23.098 tors. eta vs tors. theta energy: -49.263 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -529.282823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.282823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.816718 (E_RNA) where: Base-Base interactions energy: -406.781 where: short stacking energy: -150.738 Base-Backbone interact. energy: -0.539 local terms energy: -122.496598 where: bonds (distance) C4'-P energy: -14.802 bonds (distance) P-C4' energy: -21.587 flat angles C4'-P-C4' energy: -27.587 flat angles P-C4'-P energy: -17.545 tors. eta vs tors. theta energy: -40.976 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -483.695465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.695465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.338653 (E_RNA) where: Base-Base interactions energy: -362.592 where: short stacking energy: -128.986 Base-Backbone interact. energy: 3.302 local terms energy: -129.048839 where: bonds (distance) C4'-P energy: -14.196 bonds (distance) P-C4' energy: -24.538 flat angles C4'-P-C4' energy: -28.136 flat angles P-C4'-P energy: -21.957 tors. eta vs tors. theta energy: -40.222 Dist. restrs. and SS energy: 4.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -441.303078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.303078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.613935 (E_RNA) where: Base-Base interactions energy: -335.177 where: short stacking energy: -130.789 Base-Backbone interact. energy: 1.433 local terms energy: -113.869327 where: bonds (distance) C4'-P energy: -18.953 bonds (distance) P-C4' energy: -18.791 flat angles C4'-P-C4' energy: -27.141 flat angles P-C4'-P energy: -19.290 tors. eta vs tors. theta energy: -29.694 Dist. restrs. and SS energy: 6.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -608.066868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.066868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.221553 (E_RNA) where: Base-Base interactions energy: -451.024 where: short stacking energy: -173.946 Base-Backbone interact. energy: -0.001 local terms energy: -157.196251 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -27.594 flat angles C4'-P-C4' energy: -28.455 flat angles P-C4'-P energy: -27.392 tors. eta vs tors. theta energy: -49.760 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -595.177543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.177543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.484867 (E_RNA) where: Base-Base interactions energy: -431.888 where: short stacking energy: -165.895 Base-Backbone interact. energy: -0.001 local terms energy: -163.596329 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -29.735 flat angles C4'-P-C4' energy: -33.976 flat angles P-C4'-P energy: -24.730 tors. eta vs tors. theta energy: -49.653 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -599.532642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.532642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.878952 (E_RNA) where: Base-Base interactions energy: -438.270 where: short stacking energy: -170.475 Base-Backbone interact. energy: -0.568 local terms energy: -162.340593 where: bonds (distance) C4'-P energy: -26.391 bonds (distance) P-C4' energy: -30.311 flat angles C4'-P-C4' energy: -32.379 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -50.551 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.300 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -586.222282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.222282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.429715 (E_RNA) where: Base-Base interactions energy: -434.126 where: short stacking energy: -166.914 Base-Backbone interact. energy: -0.238 local terms energy: -152.065794 where: bonds (distance) C4'-P energy: -28.411 bonds (distance) P-C4' energy: -28.558 flat angles C4'-P-C4' energy: -24.181 flat angles P-C4'-P energy: -20.279 tors. eta vs tors. theta energy: -50.637 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -586.431323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.431323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.716935 (E_RNA) where: Base-Base interactions energy: -432.363 where: short stacking energy: -162.997 Base-Backbone interact. energy: -0.000 local terms energy: -154.353441 where: bonds (distance) C4'-P energy: -20.693 bonds (distance) P-C4' energy: -28.696 flat angles C4'-P-C4' energy: -34.701 flat angles P-C4'-P energy: -19.896 tors. eta vs tors. theta energy: -50.368 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -573.344572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.344572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.836216 (E_RNA) where: Base-Base interactions energy: -411.266 where: short stacking energy: -158.480 Base-Backbone interact. energy: -0.018 local terms energy: -162.552462 where: bonds (distance) C4'-P energy: -25.413 bonds (distance) P-C4' energy: -30.773 flat angles C4'-P-C4' energy: -32.789 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -49.385 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -573.312567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.312567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.656172 (E_RNA) where: Base-Base interactions energy: -422.245 where: short stacking energy: -160.541 Base-Backbone interact. energy: -0.002 local terms energy: -151.409302 where: bonds (distance) C4'-P energy: -23.272 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -30.572 flat angles P-C4'-P energy: -23.118 tors. eta vs tors. theta energy: -47.485 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -522.785734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.785734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.210185 (E_RNA) where: Base-Base interactions energy: -392.117 where: short stacking energy: -148.789 Base-Backbone interact. energy: 2.096 local terms energy: -133.189396 where: bonds (distance) C4'-P energy: -25.111 bonds (distance) P-C4' energy: -22.264 flat angles C4'-P-C4' energy: -27.438 flat angles P-C4'-P energy: -18.576 tors. eta vs tors. theta energy: -39.800 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -483.647988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.647988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.658193 (E_RNA) where: Base-Base interactions energy: -356.022 where: short stacking energy: -133.635 Base-Backbone interact. energy: -0.315 local terms energy: -131.321654 where: bonds (distance) C4'-P energy: -25.343 bonds (distance) P-C4' energy: -21.515 flat angles C4'-P-C4' energy: -25.525 flat angles P-C4'-P energy: -18.732 tors. eta vs tors. theta energy: -40.206 Dist. restrs. and SS energy: 4.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -440.633546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.633546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.279266 (E_RNA) where: Base-Base interactions energy: -317.677 where: short stacking energy: -115.009 Base-Backbone interact. energy: 3.461 local terms energy: -129.063155 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -25.564 flat angles C4'-P-C4' energy: -27.112 flat angles P-C4'-P energy: -18.685 tors. eta vs tors. theta energy: -33.086 Dist. restrs. and SS energy: 2.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -609.928414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.928414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.239792 (E_RNA) where: Base-Base interactions energy: -444.082 where: short stacking energy: -171.618 Base-Backbone interact. energy: -0.001 local terms energy: -166.156938 where: bonds (distance) C4'-P energy: -28.378 bonds (distance) P-C4' energy: -27.232 flat angles C4'-P-C4' energy: -31.524 flat angles P-C4'-P energy: -27.170 tors. eta vs tors. theta energy: -51.853 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -602.098640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.098640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.348284 (E_RNA) where: Base-Base interactions energy: -444.855 where: short stacking energy: -175.263 Base-Backbone interact. energy: -0.124 local terms energy: -157.370063 where: bonds (distance) C4'-P energy: -26.170 bonds (distance) P-C4' energy: -31.225 flat angles C4'-P-C4' energy: -31.615 flat angles P-C4'-P energy: -19.429 tors. eta vs tors. theta energy: -48.930 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -594.773711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.773711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.201908 (E_RNA) where: Base-Base interactions energy: -441.661 where: short stacking energy: -170.205 Base-Backbone interact. energy: -0.001 local terms energy: -153.540208 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -26.296 flat angles C4'-P-C4' energy: -29.832 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -50.600 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -589.687954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.687954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.865457 (E_RNA) where: Base-Base interactions energy: -440.943 where: short stacking energy: -171.398 Base-Backbone interact. energy: -0.003 local terms energy: -148.918674 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -18.469 flat angles C4'-P-C4' energy: -32.009 flat angles P-C4'-P energy: -24.571 tors. eta vs tors. theta energy: -50.003 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -582.852819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.852819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.321294 (E_RNA) where: Base-Base interactions energy: -417.181 where: short stacking energy: -159.459 Base-Backbone interact. energy: -0.012 local terms energy: -166.129176 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -27.714 flat angles C4'-P-C4' energy: -34.040 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -52.435 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -579.255251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.255251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.856088 (E_RNA) where: Base-Base interactions energy: -418.812 where: short stacking energy: -162.310 Base-Backbone interact. energy: -0.127 local terms energy: -160.917256 where: bonds (distance) C4'-P energy: -28.222 bonds (distance) P-C4' energy: -24.039 flat angles C4'-P-C4' energy: -33.870 flat angles P-C4'-P energy: -23.382 tors. eta vs tors. theta energy: -51.404 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -574.770592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.770592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.231144 (E_RNA) where: Base-Base interactions energy: -426.026 where: short stacking energy: -165.301 Base-Backbone interact. energy: -0.021 local terms energy: -149.183529 where: bonds (distance) C4'-P energy: -24.481 bonds (distance) P-C4' energy: -26.551 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -18.679 tors. eta vs tors. theta energy: -50.433 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -512.230016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.230016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.969164 (E_RNA) where: Base-Base interactions energy: -371.827 where: short stacking energy: -138.770 Base-Backbone interact. energy: -0.819 local terms energy: -140.323018 where: bonds (distance) C4'-P energy: -30.099 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -25.635 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -36.662 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -518.353518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.353518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.201219 (E_RNA) where: Base-Base interactions energy: -376.682 where: short stacking energy: -141.731 Base-Backbone interact. energy: 0.384 local terms energy: -142.903279 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -23.632 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -41.185 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -443.323128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.323128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.987627 (E_RNA) where: Base-Base interactions energy: -329.480 where: short stacking energy: -127.898 Base-Backbone interact. energy: 0.423 local terms energy: -121.929875 where: bonds (distance) C4'-P energy: -21.433 bonds (distance) P-C4' energy: -27.747 flat angles C4'-P-C4' energy: -27.183 flat angles P-C4'-P energy: -15.012 tors. eta vs tors. theta energy: -30.556 Dist. restrs. and SS energy: 7.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -607.682546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.682546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.965358 (E_RNA) where: Base-Base interactions energy: -437.374 where: short stacking energy: -171.497 Base-Backbone interact. energy: -0.123 local terms energy: -170.467990 where: bonds (distance) C4'-P energy: -31.525 bonds (distance) P-C4' energy: -30.022 flat angles C4'-P-C4' energy: -32.849 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -53.200 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -601.885526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.885526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.126222 (E_RNA) where: Base-Base interactions energy: -435.418 where: short stacking energy: -170.013 Base-Backbone interact. energy: -0.001 local terms energy: -166.707951 where: bonds (distance) C4'-P energy: -27.686 bonds (distance) P-C4' energy: -30.405 flat angles C4'-P-C4' energy: -32.055 flat angles P-C4'-P energy: -24.339 tors. eta vs tors. theta energy: -52.224 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -599.059098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.059098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.534231 (E_RNA) where: Base-Base interactions energy: -438.650 where: short stacking energy: -171.778 Base-Backbone interact. energy: -0.000 local terms energy: -160.884192 where: bonds (distance) C4'-P energy: -27.095 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -30.123 flat angles P-C4'-P energy: -26.127 tors. eta vs tors. theta energy: -50.328 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -594.613932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.613932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.140362 (E_RNA) where: Base-Base interactions energy: -434.724 where: short stacking energy: -171.051 Base-Backbone interact. energy: -0.000 local terms energy: -160.415988 where: bonds (distance) C4'-P energy: -23.272 bonds (distance) P-C4' energy: -30.822 flat angles C4'-P-C4' energy: -33.763 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -51.086 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -587.812584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.812584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.997102 (E_RNA) where: Base-Base interactions energy: -424.744 where: short stacking energy: -166.330 Base-Backbone interact. energy: -0.005 local terms energy: -163.248344 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -27.783 flat angles C4'-P-C4' energy: -33.512 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: -52.253 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -578.324719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.324719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.753284 (E_RNA) where: Base-Base interactions energy: -433.568 where: short stacking energy: -169.330 Base-Backbone interact. energy: 0.097 local terms energy: -145.282249 where: bonds (distance) C4'-P energy: -22.945 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -28.127 flat angles P-C4'-P energy: -21.343 tors. eta vs tors. theta energy: -48.053 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -568.179347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.179347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.539271 (E_RNA) where: Base-Base interactions energy: -419.783 where: short stacking energy: -163.888 Base-Backbone interact. energy: 0.571 local terms energy: -149.327352 where: bonds (distance) C4'-P energy: -23.305 bonds (distance) P-C4' energy: -27.245 flat angles C4'-P-C4' energy: -28.433 flat angles P-C4'-P energy: -24.406 tors. eta vs tors. theta energy: -45.939 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -516.623924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.623924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.106904 (E_RNA) where: Base-Base interactions energy: -384.468 where: short stacking energy: -138.816 Base-Backbone interact. energy: 1.802 local terms energy: -134.440835 where: bonds (distance) C4'-P energy: -23.727 bonds (distance) P-C4' energy: -22.270 flat angles C4'-P-C4' energy: -33.896 flat angles P-C4'-P energy: -13.981 tors. eta vs tors. theta energy: -40.566 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -518.480437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.480437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.817863 (E_RNA) where: Base-Base interactions energy: -387.319 where: short stacking energy: -148.589 Base-Backbone interact. energy: 6.820 local terms energy: -138.319085 where: bonds (distance) C4'-P energy: -21.264 bonds (distance) P-C4' energy: -29.290 flat angles C4'-P-C4' energy: -32.222 flat angles P-C4'-P energy: -14.200 tors. eta vs tors. theta energy: -41.342 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -421.009143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.009143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.347478 (E_RNA) where: Base-Base interactions energy: -312.071 where: short stacking energy: -116.617 Base-Backbone interact. energy: 1.299 local terms energy: -116.574633 where: bonds (distance) C4'-P energy: -23.309 bonds (distance) P-C4' energy: -21.654 flat angles C4'-P-C4' energy: -24.294 flat angles P-C4'-P energy: -18.383 tors. eta vs tors. theta energy: -28.934 Dist. restrs. and SS energy: 6.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -605.830531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.830531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.200697 (E_RNA) where: Base-Base interactions energy: -443.112 where: short stacking energy: -175.799 Base-Backbone interact. energy: -0.001 local terms energy: -163.087557 where: bonds (distance) C4'-P energy: -29.802 bonds (distance) P-C4' energy: -32.157 flat angles C4'-P-C4' energy: -30.697 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -50.164 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -600.649470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.649470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.967173 (E_RNA) where: Base-Base interactions energy: -439.856 where: short stacking energy: -169.527 Base-Backbone interact. energy: -0.001 local terms energy: -161.109734 where: bonds (distance) C4'-P energy: -28.454 bonds (distance) P-C4' energy: -28.605 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -49.219 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -592.448430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.448430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.701032 (E_RNA) where: Base-Base interactions energy: -431.129 where: short stacking energy: -166.767 Base-Backbone interact. energy: -0.245 local terms energy: -161.326709 where: bonds (distance) C4'-P energy: -32.798 bonds (distance) P-C4' energy: -29.665 flat angles C4'-P-C4' energy: -28.686 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: -49.215 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -595.217362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.217362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.313161 (E_RNA) where: Base-Base interactions energy: -436.063 where: short stacking energy: -167.068 Base-Backbone interact. energy: -0.008 local terms energy: -159.241639 where: bonds (distance) C4'-P energy: -26.654 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -49.806 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -580.889124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.889124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.068850 (E_RNA) where: Base-Base interactions energy: -426.307 where: short stacking energy: -161.176 Base-Backbone interact. energy: -0.017 local terms energy: -154.744865 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -24.644 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -20.787 tors. eta vs tors. theta energy: -50.877 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -571.967933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.967933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.234660 (E_RNA) where: Base-Base interactions energy: -424.507 where: short stacking energy: -160.045 Base-Backbone interact. energy: -0.164 local terms energy: -147.563317 where: bonds (distance) C4'-P energy: -27.751 bonds (distance) P-C4' energy: -18.176 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -21.632 tors. eta vs tors. theta energy: -47.350 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -572.024449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.024449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.648528 (E_RNA) where: Base-Base interactions energy: -419.394 where: short stacking energy: -163.395 Base-Backbone interact. energy: -0.002 local terms energy: -153.252244 where: bonds (distance) C4'-P energy: -27.871 bonds (distance) P-C4' energy: -21.846 flat angles C4'-P-C4' energy: -32.961 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -48.137 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -505.447486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.447486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.415991 (E_RNA) where: Base-Base interactions energy: -379.300 where: short stacking energy: -134.049 Base-Backbone interact. energy: -0.358 local terms energy: -130.758093 where: bonds (distance) C4'-P energy: -23.330 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -27.762 flat angles P-C4'-P energy: -14.949 tors. eta vs tors. theta energy: -36.958 Dist. restrs. and SS energy: 4.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -500.006933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.006933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.003813 (E_RNA) where: Base-Base interactions energy: -374.209 where: short stacking energy: -139.683 Base-Backbone interact. energy: 4.057 local terms energy: -130.851659 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -23.636 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -16.656 tors. eta vs tors. theta energy: -36.195 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -440.270394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.270394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.407303 (E_RNA) where: Base-Base interactions energy: -330.445 where: short stacking energy: -120.436 Base-Backbone interact. energy: 7.979 local terms energy: -122.941816 where: bonds (distance) C4'-P energy: -22.768 bonds (distance) P-C4' energy: -28.262 flat angles C4'-P-C4' energy: -27.360 flat angles P-C4'-P energy: -14.271 tors. eta vs tors. theta energy: -30.280 Dist. restrs. and SS energy: 5.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -609.609495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.609495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.714568 (E_RNA) where: Base-Base interactions energy: -441.775 where: short stacking energy: -169.508 Base-Backbone interact. energy: -0.001 local terms energy: -167.938654 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -30.270 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -25.967 tors. eta vs tors. theta energy: -52.450 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -609.816066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.816066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.246429 (E_RNA) where: Base-Base interactions energy: -442.113 where: short stacking energy: -172.123 Base-Backbone interact. energy: -0.003 local terms energy: -168.129769 where: bonds (distance) C4'-P energy: -25.330 bonds (distance) P-C4' energy: -32.760 flat angles C4'-P-C4' energy: -32.392 flat angles P-C4'-P energy: -25.926 tors. eta vs tors. theta energy: -51.722 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -602.301476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.301476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.538955 (E_RNA) where: Base-Base interactions energy: -439.109 where: short stacking energy: -172.266 Base-Backbone interact. energy: -0.000 local terms energy: -163.430037 where: bonds (distance) C4'-P energy: -29.523 bonds (distance) P-C4' energy: -25.498 flat angles C4'-P-C4' energy: -35.055 flat angles P-C4'-P energy: -21.910 tors. eta vs tors. theta energy: -51.444 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -586.535654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.535654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.695463 (E_RNA) where: Base-Base interactions energy: -429.468 where: short stacking energy: -164.133 Base-Backbone interact. energy: -0.008 local terms energy: -157.218670 where: bonds (distance) C4'-P energy: -28.759 bonds (distance) P-C4' energy: -26.870 flat angles C4'-P-C4' energy: -28.210 flat angles P-C4'-P energy: -25.123 tors. eta vs tors. theta energy: -48.257 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -583.835056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.835056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.272245 (E_RNA) where: Base-Base interactions energy: -425.935 where: short stacking energy: -164.432 Base-Backbone interact. energy: 0.031 local terms energy: -158.368420 where: bonds (distance) C4'-P energy: -26.996 bonds (distance) P-C4' energy: -28.284 flat angles C4'-P-C4' energy: -31.957 flat angles P-C4'-P energy: -21.975 tors. eta vs tors. theta energy: -49.157 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -572.442436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.442436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.617523 (E_RNA) where: Base-Base interactions energy: -429.308 where: short stacking energy: -158.210 Base-Backbone interact. energy: 3.186 local terms energy: -146.495745 where: bonds (distance) C4'-P energy: -14.616 bonds (distance) P-C4' energy: -32.437 flat angles C4'-P-C4' energy: -30.115 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -47.032 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -538.363831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.363831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.667315 (E_RNA) where: Base-Base interactions energy: -401.232 where: short stacking energy: -146.448 Base-Backbone interact. energy: 0.813 local terms energy: -138.247922 where: bonds (distance) C4'-P energy: -26.621 bonds (distance) P-C4' energy: -29.103 flat angles C4'-P-C4' energy: -29.295 flat angles P-C4'-P energy: -14.234 tors. eta vs tors. theta energy: -38.994 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -559.557017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.557017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.615446 (E_RNA) where: Base-Base interactions energy: -420.597 where: short stacking energy: -159.848 Base-Backbone interact. energy: -0.001 local terms energy: -139.017151 where: bonds (distance) C4'-P energy: -17.254 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -28.613 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -47.900 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -494.519421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.519421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.056764 (E_RNA) where: Base-Base interactions energy: -363.030 where: short stacking energy: -132.611 Base-Backbone interact. energy: -0.055 local terms energy: -131.972005 where: bonds (distance) C4'-P energy: -17.370 bonds (distance) P-C4' energy: -28.084 flat angles C4'-P-C4' energy: -26.456 flat angles P-C4'-P energy: -22.041 tors. eta vs tors. theta energy: -38.021 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -427.069500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.069500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.238221 (E_RNA) where: Base-Base interactions energy: -305.373 where: short stacking energy: -110.263 Base-Backbone interact. energy: -0.345 local terms energy: -129.519535 where: bonds (distance) C4'-P energy: -19.387 bonds (distance) P-C4' energy: -26.864 flat angles C4'-P-C4' energy: -32.057 flat angles P-C4'-P energy: -17.099 tors. eta vs tors. theta energy: -34.113 Dist. restrs. and SS energy: 8.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -610.165012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.165012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.279093 (E_RNA) where: Base-Base interactions energy: -437.958 where: short stacking energy: -164.514 Base-Backbone interact. energy: -0.000 local terms energy: -172.320717 where: bonds (distance) C4'-P energy: -29.302 bonds (distance) P-C4' energy: -31.668 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -27.400 tors. eta vs tors. theta energy: -51.651 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -602.945748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.945748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.151372 (E_RNA) where: Base-Base interactions energy: -446.256 where: short stacking energy: -170.082 Base-Backbone interact. energy: 0.901 local terms energy: -157.796047 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -25.909 flat angles C4'-P-C4' energy: -33.857 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -50.718 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -599.351948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.351948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.840151 (E_RNA) where: Base-Base interactions energy: -437.273 where: short stacking energy: -169.729 Base-Backbone interact. energy: -0.003 local terms energy: -162.563770 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -30.266 flat angles C4'-P-C4' energy: -31.020 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -49.522 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -589.396371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.396371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.696053 (E_RNA) where: Base-Base interactions energy: -434.952 where: short stacking energy: -171.133 Base-Backbone interact. energy: -0.035 local terms energy: -154.708330 where: bonds (distance) C4'-P energy: -24.354 bonds (distance) P-C4' energy: -23.597 flat angles C4'-P-C4' energy: -34.072 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -49.595 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -584.499808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.499808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.835395 (E_RNA) where: Base-Base interactions energy: -422.341 where: short stacking energy: -166.786 Base-Backbone interact. energy: -0.002 local terms energy: -162.491965 where: bonds (distance) C4'-P energy: -25.625 bonds (distance) P-C4' energy: -28.560 flat angles C4'-P-C4' energy: -32.692 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: -51.483 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -530.459407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.459407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.582039 (E_RNA) where: Base-Base interactions energy: -395.321 where: short stacking energy: -146.117 Base-Backbone interact. energy: -0.189 local terms energy: -136.071740 where: bonds (distance) C4'-P energy: -22.532 bonds (distance) P-C4' energy: -28.207 flat angles C4'-P-C4' energy: -25.104 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -38.008 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -565.868116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.868116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.392381 (E_RNA) where: Base-Base interactions energy: -419.217 where: short stacking energy: -161.363 Base-Backbone interact. energy: -0.058 local terms energy: -147.117426 where: bonds (distance) C4'-P energy: -20.700 bonds (distance) P-C4' energy: -23.112 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -24.561 tors. eta vs tors. theta energy: -48.489 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -562.640020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.640020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.749693 (E_RNA) where: Base-Base interactions energy: -427.991 where: short stacking energy: -158.423 Base-Backbone interact. energy: -0.014 local terms energy: -135.743793 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -20.158 flat angles C4'-P-C4' energy: -25.691 flat angles P-C4'-P energy: -19.772 tors. eta vs tors. theta energy: -47.695 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.999 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -503.910822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.910822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.403950 (E_RNA) where: Base-Base interactions energy: -383.492 where: short stacking energy: -146.111 Base-Backbone interact. energy: 1.545 local terms energy: -122.457051 where: bonds (distance) C4'-P energy: -19.478 bonds (distance) P-C4' energy: -19.537 flat angles C4'-P-C4' energy: -29.377 flat angles P-C4'-P energy: -14.919 tors. eta vs tors. theta energy: -39.146 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -424.814556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.814556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.128122 (E_RNA) where: Base-Base interactions energy: -325.905 where: short stacking energy: -104.862 Base-Backbone interact. energy: 8.016 local terms energy: -108.239069 where: bonds (distance) C4'-P energy: -23.045 bonds (distance) P-C4' energy: -13.833 flat angles C4'-P-C4' energy: -27.182 flat angles P-C4'-P energy: -13.770 tors. eta vs tors. theta energy: -30.409 Dist. restrs. and SS energy: 1.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -615.038953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.038953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.329473 (E_RNA) where: Base-Base interactions energy: -445.085 where: short stacking energy: -173.575 Base-Backbone interact. energy: -0.000 local terms energy: -170.411743 where: bonds (distance) C4'-P energy: -28.503 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -35.870 flat angles P-C4'-P energy: -27.218 tors. eta vs tors. theta energy: -51.783 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -602.815479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.815479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.962946 (E_RNA) where: Base-Base interactions energy: -450.824 where: short stacking energy: -177.036 Base-Backbone interact. energy: -0.001 local terms energy: -152.138074 where: bonds (distance) C4'-P energy: -23.768 bonds (distance) P-C4' energy: -25.672 flat angles C4'-P-C4' energy: -30.538 flat angles P-C4'-P energy: -24.326 tors. eta vs tors. theta energy: -47.835 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -595.253727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.253727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.346568 (E_RNA) where: Base-Base interactions energy: -436.008 where: short stacking energy: -168.969 Base-Backbone interact. energy: -0.009 local terms energy: -159.806283 where: bonds (distance) C4'-P energy: -28.552 bonds (distance) P-C4' energy: -28.273 flat angles C4'-P-C4' energy: -29.844 flat angles P-C4'-P energy: -25.030 tors. eta vs tors. theta energy: -48.108 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.476 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -592.683086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.683086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.887559 (E_RNA) where: Base-Base interactions energy: -430.882 where: short stacking energy: -165.074 Base-Backbone interact. energy: -0.001 local terms energy: -162.004782 where: bonds (distance) C4'-P energy: -27.459 bonds (distance) P-C4' energy: -27.039 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -25.282 tors. eta vs tors. theta energy: -52.483 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -541.934050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.934050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.428852 (E_RNA) where: Base-Base interactions energy: -406.547 where: short stacking energy: -154.345 Base-Backbone interact. energy: 6.574 local terms energy: -142.455860 where: bonds (distance) C4'-P energy: -25.690 bonds (distance) P-C4' energy: -28.186 flat angles C4'-P-C4' energy: -26.897 flat angles P-C4'-P energy: -19.043 tors. eta vs tors. theta energy: -42.640 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -572.613669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.613669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.078373 (E_RNA) where: Base-Base interactions energy: -424.467 where: short stacking energy: -163.060 Base-Backbone interact. energy: -0.024 local terms energy: -148.587491 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -24.233 flat angles C4'-P-C4' energy: -27.578 flat angles P-C4'-P energy: -26.154 tors. eta vs tors. theta energy: -48.147 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -560.276167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.276167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.702720 (E_RNA) where: Base-Base interactions energy: -418.378 where: short stacking energy: -158.038 Base-Backbone interact. energy: -0.422 local terms energy: -141.902632 where: bonds (distance) C4'-P energy: -24.547 bonds (distance) P-C4' energy: -21.438 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -16.108 tors. eta vs tors. theta energy: -48.439 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -555.171229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.171229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.447489 (E_RNA) where: Base-Base interactions energy: -413.199 where: short stacking energy: -164.555 Base-Backbone interact. energy: -0.006 local terms energy: -142.241775 where: bonds (distance) C4'-P energy: -19.753 bonds (distance) P-C4' energy: -20.061 flat angles C4'-P-C4' energy: -33.281 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -47.095 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -511.839876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.839876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.265585 (E_RNA) where: Base-Base interactions energy: -385.273 where: short stacking energy: -149.393 Base-Backbone interact. energy: 0.760 local terms energy: -127.753309 where: bonds (distance) C4'-P energy: -18.900 bonds (distance) P-C4' energy: -17.778 flat angles C4'-P-C4' energy: -27.737 flat angles P-C4'-P energy: -20.773 tors. eta vs tors. theta energy: -42.564 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -420.636481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.636481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.379477 (E_RNA) where: Base-Base interactions energy: -321.696 where: short stacking energy: -120.782 Base-Backbone interact. energy: 1.079 local terms energy: -106.762227 where: bonds (distance) C4'-P energy: -17.947 bonds (distance) P-C4' energy: -20.121 flat angles C4'-P-C4' energy: -23.964 flat angles P-C4'-P energy: -11.126 tors. eta vs tors. theta energy: -33.603 Dist. restrs. and SS energy: 6.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -618.271029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.271029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.576031 (E_RNA) where: Base-Base interactions energy: -450.330 where: short stacking energy: -173.938 Base-Backbone interact. energy: -0.001 local terms energy: -168.245490 where: bonds (distance) C4'-P energy: -26.457 bonds (distance) P-C4' energy: -31.076 flat angles C4'-P-C4' energy: -34.044 flat angles P-C4'-P energy: -26.770 tors. eta vs tors. theta energy: -49.899 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -603.995234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.995234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.256757 (E_RNA) where: Base-Base interactions energy: -444.510 where: short stacking energy: -169.064 Base-Backbone interact. energy: -0.002 local terms energy: -161.145201 where: bonds (distance) C4'-P energy: -26.627 bonds (distance) P-C4' energy: -30.607 flat angles C4'-P-C4' energy: -33.683 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: -48.255 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.400 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -599.949539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.949539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.338024 (E_RNA) where: Base-Base interactions energy: -438.040 where: short stacking energy: -174.998 Base-Backbone interact. energy: -0.001 local terms energy: -162.297222 where: bonds (distance) C4'-P energy: -20.058 bonds (distance) P-C4' energy: -26.789 flat angles C4'-P-C4' energy: -35.080 flat angles P-C4'-P energy: -27.995 tors. eta vs tors. theta energy: -52.375 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -600.235791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.235791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.575982 (E_RNA) where: Base-Base interactions energy: -439.964 where: short stacking energy: -169.757 Base-Backbone interact. energy: -0.001 local terms energy: -160.611376 where: bonds (distance) C4'-P energy: -27.294 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -32.942 flat angles P-C4'-P energy: -23.494 tors. eta vs tors. theta energy: -50.328 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -541.133553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.133553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.365960 (E_RNA) where: Base-Base interactions energy: -402.357 where: short stacking energy: -145.706 Base-Backbone interact. energy: 1.160 local terms energy: -140.169740 where: bonds (distance) C4'-P energy: -12.856 bonds (distance) P-C4' energy: -28.689 flat angles C4'-P-C4' energy: -33.904 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -42.580 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -571.931512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.931512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.037516 (E_RNA) where: Base-Base interactions energy: -428.634 where: short stacking energy: -159.746 Base-Backbone interact. energy: -0.030 local terms energy: -143.373816 where: bonds (distance) C4'-P energy: -20.640 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -27.132 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -47.325 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -559.855042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.855042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.263042 (E_RNA) where: Base-Base interactions energy: -430.231 where: short stacking energy: -164.423 Base-Backbone interact. energy: -0.043 local terms energy: -129.989073 where: bonds (distance) C4'-P energy: -22.334 bonds (distance) P-C4' energy: -12.192 flat angles C4'-P-C4' energy: -27.317 flat angles P-C4'-P energy: -20.508 tors. eta vs tors. theta energy: -47.639 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -554.476662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.476662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.870716 (E_RNA) where: Base-Base interactions energy: -408.042 where: short stacking energy: -151.535 Base-Backbone interact. energy: -0.006 local terms energy: -146.823059 where: bonds (distance) C4'-P energy: -29.642 bonds (distance) P-C4' energy: -25.590 flat angles C4'-P-C4' energy: -23.691 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -44.874 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -487.113427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.113427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.949175 (E_RNA) where: Base-Base interactions energy: -358.760 where: short stacking energy: -134.503 Base-Backbone interact. energy: -0.392 local terms energy: -131.797330 where: bonds (distance) C4'-P energy: -17.997 bonds (distance) P-C4' energy: -29.974 flat angles C4'-P-C4' energy: -29.769 flat angles P-C4'-P energy: -15.914 tors. eta vs tors. theta energy: -38.143 Dist. restrs. and SS energy: 3.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -416.209034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.209034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.266703 (E_RNA) where: Base-Base interactions energy: -302.350 where: short stacking energy: -105.034 Base-Backbone interact. energy: -0.076 local terms energy: -115.840042 where: bonds (distance) C4'-P energy: -23.142 bonds (distance) P-C4' energy: -26.244 flat angles C4'-P-C4' energy: -26.700 flat angles P-C4'-P energy: -15.316 tors. eta vs tors. theta energy: -24.438 Dist. restrs. and SS energy: 2.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -609.940760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.940760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.988315 (E_RNA) where: Base-Base interactions energy: -442.649 where: short stacking energy: -171.474 Base-Backbone interact. energy: -0.005 local terms energy: -167.334808 where: bonds (distance) C4'-P energy: -27.316 bonds (distance) P-C4' energy: -30.968 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -27.188 tors. eta vs tors. theta energy: -51.218 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -599.841844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.841844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.009177 (E_RNA) where: Base-Base interactions energy: -446.466 where: short stacking energy: -172.774 Base-Backbone interact. energy: -0.001 local terms energy: -153.543019 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -30.654 flat angles C4'-P-C4' energy: -28.967 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -51.251 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -599.303095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.303095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.427374 (E_RNA) where: Base-Base interactions energy: -437.794 where: short stacking energy: -171.981 Base-Backbone interact. energy: -0.001 local terms energy: -161.632217 where: bonds (distance) C4'-P energy: -31.475 bonds (distance) P-C4' energy: -28.209 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -22.832 tors. eta vs tors. theta energy: -49.227 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -592.340162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.340162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.718277 (E_RNA) where: Base-Base interactions energy: -430.415 where: short stacking energy: -170.953 Base-Backbone interact. energy: -0.156 local terms energy: -162.146602 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -27.441 flat angles C4'-P-C4' energy: -33.670 flat angles P-C4'-P energy: -25.435 tors. eta vs tors. theta energy: -52.219 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -569.321215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.321215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.634609 (E_RNA) where: Base-Base interactions energy: -423.223 where: short stacking energy: -158.298 Base-Backbone interact. energy: -0.005 local terms energy: -146.406608 where: bonds (distance) C4'-P energy: -26.652 bonds (distance) P-C4' energy: -23.055 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -45.370 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -540.144595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.144595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.399978 (E_RNA) where: Base-Base interactions energy: -404.391 where: short stacking energy: -151.536 Base-Backbone interact. energy: 2.320 local terms energy: -138.328730 where: bonds (distance) C4'-P energy: -19.808 bonds (distance) P-C4' energy: -22.558 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -41.248 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -557.056156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.056156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.349286 (E_RNA) where: Base-Base interactions energy: -414.311 where: short stacking energy: -157.624 Base-Backbone interact. energy: -0.044 local terms energy: -142.994367 where: bonds (distance) C4'-P energy: -20.417 bonds (distance) P-C4' energy: -25.674 flat angles C4'-P-C4' energy: -28.200 flat angles P-C4'-P energy: -20.312 tors. eta vs tors. theta energy: -48.392 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -559.565928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.565928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.066719 (E_RNA) where: Base-Base interactions energy: -410.712 where: short stacking energy: -158.999 Base-Backbone interact. energy: -0.804 local terms energy: -148.551147 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -25.091 flat angles C4'-P-C4' energy: -30.586 flat angles P-C4'-P energy: -21.860 tors. eta vs tors. theta energy: -48.340 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -416.576664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.576664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.670265 (E_RNA) where: Base-Base interactions energy: -302.828 where: short stacking energy: -107.385 Base-Backbone interact. energy: -0.369 local terms energy: -118.473302 where: bonds (distance) C4'-P energy: -28.253 bonds (distance) P-C4' energy: -19.593 flat angles C4'-P-C4' energy: -26.049 flat angles P-C4'-P energy: -14.814 tors. eta vs tors. theta energy: -29.765 Dist. restrs. and SS energy: 5.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -504.250699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.250699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.248921 (E_RNA) where: Base-Base interactions energy: -375.132 where: short stacking energy: -140.165 Base-Backbone interact. energy: 3.553 local terms energy: -134.670323 where: bonds (distance) C4'-P energy: -26.159 bonds (distance) P-C4' energy: -26.373 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -12.772 tors. eta vs tors. theta energy: -39.174 Dist. restrs. and SS energy: 1.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -613.366782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.366782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.721306 (E_RNA) where: Base-Base interactions energy: -448.768 where: short stacking energy: -175.443 Base-Backbone interact. energy: -0.002 local terms energy: -165.034013 where: bonds (distance) C4'-P energy: -30.082 bonds (distance) P-C4' energy: -28.444 flat angles C4'-P-C4' energy: -34.618 flat angles P-C4'-P energy: -24.449 tors. eta vs tors. theta energy: -47.441 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -612.211009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.211009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.256054 (E_RNA) where: Base-Base interactions energy: -446.146 where: short stacking energy: -173.465 Base-Backbone interact. energy: -0.240 local terms energy: -165.869676 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -30.650 flat angles C4'-P-C4' energy: -32.678 flat angles P-C4'-P energy: -25.981 tors. eta vs tors. theta energy: -50.021 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -595.652720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.652720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.029573 (E_RNA) where: Base-Base interactions energy: -435.620 where: short stacking energy: -164.845 Base-Backbone interact. energy: -0.157 local terms energy: -160.252592 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -27.994 flat angles C4'-P-C4' energy: -33.615 flat angles P-C4'-P energy: -21.799 tors. eta vs tors. theta energy: -49.140 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -565.063779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.063779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.843611 (E_RNA) where: Base-Base interactions energy: -426.304 where: short stacking energy: -161.775 Base-Backbone interact. energy: 1.748 local terms energy: -141.287436 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -17.668 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -46.311 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -589.132689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.132689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.288690 (E_RNA) where: Base-Base interactions energy: -435.333 where: short stacking energy: -169.426 Base-Backbone interact. energy: -0.001 local terms energy: -153.954437 where: bonds (distance) C4'-P energy: -24.632 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -49.165 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -579.319428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.319428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.720994 (E_RNA) where: Base-Base interactions energy: -430.541 where: short stacking energy: -165.647 Base-Backbone interact. energy: -0.001 local terms energy: -149.179753 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -29.678 flat angles C4'-P-C4' energy: -29.621 flat angles P-C4'-P energy: -16.164 tors. eta vs tors. theta energy: -49.073 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -526.773158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.773158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.311313 (E_RNA) where: Base-Base interactions energy: -399.839 where: short stacking energy: -142.404 Base-Backbone interact. energy: 3.118 local terms energy: -130.590966 where: bonds (distance) C4'-P energy: -18.002 bonds (distance) P-C4' energy: -22.399 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -17.105 tors. eta vs tors. theta energy: -41.435 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -557.064296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.064296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.461485 (E_RNA) where: Base-Base interactions energy: -416.314 where: short stacking energy: -158.757 Base-Backbone interact. energy: -0.001 local terms energy: -141.866361 where: bonds (distance) C4'-P energy: -27.316 bonds (distance) P-C4' energy: -14.016 flat angles C4'-P-C4' energy: -27.384 flat angles P-C4'-P energy: -26.866 tors. eta vs tors. theta energy: -46.284 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.721 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -406.027661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.027661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.938487 (E_RNA) where: Base-Base interactions energy: -313.830 where: short stacking energy: -114.786 Base-Backbone interact. energy: -0.009 local terms energy: -98.100226 where: bonds (distance) C4'-P energy: -16.612 bonds (distance) P-C4' energy: -16.730 flat angles C4'-P-C4' energy: -23.083 flat angles P-C4'-P energy: -16.029 tors. eta vs tors. theta energy: -25.647 Dist. restrs. and SS energy: 5.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -507.580100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.580100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.486646 (E_RNA) where: Base-Base interactions energy: -369.595 where: short stacking energy: -138.634 Base-Backbone interact. energy: 5.381 local terms energy: -145.272913 where: bonds (distance) C4'-P energy: -28.243 bonds (distance) P-C4' energy: -26.243 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -38.321 Dist. restrs. and SS energy: 1.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -604.798861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.798861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.931771 (E_RNA) where: Base-Base interactions energy: -433.864 where: short stacking energy: -170.238 Base-Backbone interact. energy: -0.067 local terms energy: -171.000627 where: bonds (distance) C4'-P energy: -32.103 bonds (distance) P-C4' energy: -30.750 flat angles C4'-P-C4' energy: -31.703 flat angles P-C4'-P energy: -24.821 tors. eta vs tors. theta energy: -51.624 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -607.200043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.200043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.410328 (E_RNA) where: Base-Base interactions energy: -437.610 where: short stacking energy: -168.399 Base-Backbone interact. energy: -0.000 local terms energy: -171.510829 where: bonds (distance) C4'-P energy: -29.925 bonds (distance) P-C4' energy: -31.814 flat angles C4'-P-C4' energy: -34.622 flat angles P-C4'-P energy: -25.404 tors. eta vs tors. theta energy: -49.746 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.711 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -609.009630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.009630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.305723 (E_RNA) where: Base-Base interactions energy: -445.995 where: short stacking energy: -176.684 Base-Backbone interact. energy: -0.000 local terms energy: -163.309993 where: bonds (distance) C4'-P energy: -24.283 bonds (distance) P-C4' energy: -30.026 flat angles C4'-P-C4' energy: -33.904 flat angles P-C4'-P energy: -25.718 tors. eta vs tors. theta energy: -49.378 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -577.800455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.800455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.435895 (E_RNA) where: Base-Base interactions energy: -426.226 where: short stacking energy: -161.423 Base-Backbone interact. energy: -0.002 local terms energy: -152.207783 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -24.598 flat angles C4'-P-C4' energy: -29.155 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -51.475 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -584.771877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.771877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.997678 (E_RNA) where: Base-Base interactions energy: -428.939 where: short stacking energy: -167.139 Base-Backbone interact. energy: -0.001 local terms energy: -156.057594 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -23.595 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -23.123 tors. eta vs tors. theta energy: -50.187 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -579.423679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.423679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.677944 (E_RNA) where: Base-Base interactions energy: -432.611 where: short stacking energy: -166.458 Base-Backbone interact. energy: -0.001 local terms energy: -147.066767 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -21.190 flat angles C4'-P-C4' energy: -31.470 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -49.967 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -554.921891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.921891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.243156 (E_RNA) where: Base-Base interactions energy: -413.950 where: short stacking energy: -155.766 Base-Backbone interact. energy: -0.005 local terms energy: -141.288231 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -19.605 flat angles C4'-P-C4' energy: -26.991 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -48.232 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -494.686892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.686892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.846550 (E_RNA) where: Base-Base interactions energy: -374.434 where: short stacking energy: -141.780 Base-Backbone interact. energy: 0.280 local terms energy: -122.692009 where: bonds (distance) C4'-P energy: -22.162 bonds (distance) P-C4' energy: -24.309 flat angles C4'-P-C4' energy: -19.476 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -35.260 Dist. restrs. and SS energy: 2.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -501.722681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.722681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.316008 (E_RNA) where: Base-Base interactions energy: -372.320 where: short stacking energy: -134.628 Base-Backbone interact. energy: 1.495 local terms energy: -131.491466 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -28.800 flat angles C4'-P-C4' energy: -26.146 flat angles P-C4'-P energy: -11.525 tors. eta vs tors. theta energy: -38.189 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -422.417888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.417888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.746294 (E_RNA) where: Base-Base interactions energy: -316.961 where: short stacking energy: -102.368 Base-Backbone interact. energy: -0.724 local terms energy: -109.060809 where: bonds (distance) C4'-P energy: -23.325 bonds (distance) P-C4' energy: -24.772 flat angles C4'-P-C4' energy: -24.416 flat angles P-C4'-P energy: -11.941 tors. eta vs tors. theta energy: -24.607 Dist. restrs. and SS energy: 4.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -603.817936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.817936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.018552 (E_RNA) where: Base-Base interactions energy: -441.864 where: short stacking energy: -171.149 Base-Backbone interact. energy: -0.041 local terms energy: -162.113422 where: bonds (distance) C4'-P energy: -28.557 bonds (distance) P-C4' energy: -30.949 flat angles C4'-P-C4' energy: -29.027 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: -49.813 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -608.358659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.358659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.655689 (E_RNA) where: Base-Base interactions energy: -448.332 where: short stacking energy: -169.879 Base-Backbone interact. energy: -0.001 local terms energy: -160.323105 where: bonds (distance) C4'-P energy: -24.617 bonds (distance) P-C4' energy: -31.076 flat angles C4'-P-C4' energy: -31.445 flat angles P-C4'-P energy: -20.609 tors. eta vs tors. theta energy: -52.576 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -594.841429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.841429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.968672 (E_RNA) where: Base-Base interactions energy: -437.517 where: short stacking energy: -166.924 Base-Backbone interact. energy: -0.043 local terms energy: -161.011933 where: bonds (distance) C4'-P energy: -23.967 bonds (distance) P-C4' energy: -29.657 flat angles C4'-P-C4' energy: -32.046 flat angles P-C4'-P energy: -23.946 tors. eta vs tors. theta energy: -51.396 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.603 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -582.036232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.036232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.442245 (E_RNA) where: Base-Base interactions energy: -429.122 where: short stacking energy: -167.114 Base-Backbone interact. energy: -0.003 local terms energy: -153.318041 where: bonds (distance) C4'-P energy: -28.231 bonds (distance) P-C4' energy: -23.144 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -21.780 tors. eta vs tors. theta energy: -50.777 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -572.364545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.364545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.758767 (E_RNA) where: Base-Base interactions energy: -437.593 where: short stacking energy: -170.459 Base-Backbone interact. energy: -0.011 local terms energy: -135.155490 where: bonds (distance) C4'-P energy: -13.936 bonds (distance) P-C4' energy: -18.042 flat angles C4'-P-C4' energy: -26.994 flat angles P-C4'-P energy: -24.585 tors. eta vs tors. theta energy: -51.598 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -572.294187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.294187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.619851 (E_RNA) where: Base-Base interactions energy: -425.830 where: short stacking energy: -165.430 Base-Backbone interact. energy: -0.049 local terms energy: -146.919171 where: bonds (distance) C4'-P energy: -25.440 bonds (distance) P-C4' energy: -19.648 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -24.083 tors. eta vs tors. theta energy: -47.118 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -570.115154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.115154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.197224 (E_RNA) where: Base-Base interactions energy: -423.683 where: short stacking energy: -162.285 Base-Backbone interact. energy: -0.158 local terms energy: -146.356667 where: bonds (distance) C4'-P energy: -17.091 bonds (distance) P-C4' energy: -28.265 flat angles C4'-P-C4' energy: -26.571 flat angles P-C4'-P energy: -24.790 tors. eta vs tors. theta energy: -49.640 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -496.353274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.353274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.115563 (E_RNA) where: Base-Base interactions energy: -375.096 where: short stacking energy: -135.734 Base-Backbone interact. energy: 0.565 local terms energy: -122.583994 where: bonds (distance) C4'-P energy: -14.999 bonds (distance) P-C4' energy: -18.256 flat angles C4'-P-C4' energy: -24.279 flat angles P-C4'-P energy: -24.776 tors. eta vs tors. theta energy: -40.274 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -487.115507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.115507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.787198 (E_RNA) where: Base-Base interactions energy: -367.141 where: short stacking energy: -135.141 Base-Backbone interact. energy: -0.029 local terms energy: -121.617807 where: bonds (distance) C4'-P energy: -16.379 bonds (distance) P-C4' energy: -30.239 flat angles C4'-P-C4' energy: -21.885 flat angles P-C4'-P energy: -17.228 tors. eta vs tors. theta energy: -35.887 Dist. restrs. and SS energy: 1.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -402.849116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.849116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.838827 (E_RNA) where: Base-Base interactions energy: -315.108 where: short stacking energy: -114.486 Base-Backbone interact. energy: 1.984 local terms energy: -102.715088 where: bonds (distance) C4'-P energy: -16.923 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -20.745 flat angles P-C4'-P energy: -10.180 tors. eta vs tors. theta energy: -29.391 Dist. restrs. and SS energy: 12.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -600.842238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.842238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.101754 (E_RNA) where: Base-Base interactions energy: -436.497 where: short stacking energy: -168.169 Base-Backbone interact. energy: -0.239 local terms energy: -164.365771 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -30.686 flat angles C4'-P-C4' energy: -31.586 flat angles P-C4'-P energy: -25.238 tors. eta vs tors. theta energy: -51.136 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -606.759827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.759827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.869812 (E_RNA) where: Base-Base interactions energy: -446.083 where: short stacking energy: -170.876 Base-Backbone interact. energy: -0.001 local terms energy: -160.786545 where: bonds (distance) C4'-P energy: -26.953 bonds (distance) P-C4' energy: -29.548 flat angles C4'-P-C4' energy: -28.738 flat angles P-C4'-P energy: -25.255 tors. eta vs tors. theta energy: -50.292 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -602.201366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.201366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.441765 (E_RNA) where: Base-Base interactions energy: -435.149 where: short stacking energy: -172.203 Base-Backbone interact. energy: -0.032 local terms energy: -167.261111 where: bonds (distance) C4'-P energy: -28.835 bonds (distance) P-C4' energy: -29.377 flat angles C4'-P-C4' energy: -31.850 flat angles P-C4'-P energy: -25.988 tors. eta vs tors. theta energy: -51.212 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -586.660281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.660281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.821858 (E_RNA) where: Base-Base interactions energy: -431.188 where: short stacking energy: -166.731 Base-Backbone interact. energy: -0.003 local terms energy: -155.630110 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -27.458 flat angles C4'-P-C4' energy: -33.465 flat angles P-C4'-P energy: -20.246 tors. eta vs tors. theta energy: -49.196 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -588.739752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.739752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.939345 (E_RNA) where: Base-Base interactions energy: -432.940 where: short stacking energy: -165.986 Base-Backbone interact. energy: -0.004 local terms energy: -155.995856 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -48.746 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -569.324852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.324852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.817967 (E_RNA) where: Base-Base interactions energy: -417.656 where: short stacking energy: -162.301 Base-Backbone interact. energy: -0.006 local terms energy: -152.155690 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -29.845 flat angles C4'-P-C4' energy: -28.828 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -47.206 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -582.528118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.528118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.709147 (E_RNA) where: Base-Base interactions energy: -420.798 where: short stacking energy: -161.760 Base-Backbone interact. energy: -0.003 local terms energy: -161.907314 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -25.724 flat angles C4'-P-C4' energy: -33.553 flat angles P-C4'-P energy: -23.835 tors. eta vs tors. theta energy: -50.905 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -494.133076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.133076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.353935 (E_RNA) where: Base-Base interactions energy: -367.517 where: short stacking energy: -138.296 Base-Backbone interact. energy: -0.099 local terms energy: -129.738172 where: bonds (distance) C4'-P energy: -19.586 bonds (distance) P-C4' energy: -22.573 flat angles C4'-P-C4' energy: -28.716 flat angles P-C4'-P energy: -18.900 tors. eta vs tors. theta energy: -39.965 Dist. restrs. and SS energy: 3.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -487.633542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.633542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.790449 (E_RNA) where: Base-Base interactions energy: -358.569 where: short stacking energy: -131.933 Base-Backbone interact. energy: 0.779 local terms energy: -130.999874 where: bonds (distance) C4'-P energy: -28.765 bonds (distance) P-C4' energy: -14.819 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -17.958 tors. eta vs tors. theta energy: -38.181 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -404.129119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.129119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.568615 (E_RNA) where: Base-Base interactions energy: -301.918 where: short stacking energy: -116.568 Base-Backbone interact. energy: -0.872 local terms energy: -106.778503 where: bonds (distance) C4'-P energy: -14.307 bonds (distance) P-C4' energy: -22.289 flat angles C4'-P-C4' energy: -24.421 flat angles P-C4'-P energy: -17.764 tors. eta vs tors. theta energy: -27.998 Dist. restrs. and SS energy: 5.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -603.268441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.268441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.396223 (E_RNA) where: Base-Base interactions energy: -441.419 where: short stacking energy: -168.992 Base-Backbone interact. energy: -0.001 local terms energy: -161.975468 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -28.604 flat angles C4'-P-C4' energy: -30.911 flat angles P-C4'-P energy: -26.364 tors. eta vs tors. theta energy: -50.293 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -605.622234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.622234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.675972 (E_RNA) where: Base-Base interactions energy: -442.901 where: short stacking energy: -168.174 Base-Backbone interact. energy: -0.002 local terms energy: -163.254485 where: bonds (distance) C4'-P energy: -25.280 bonds (distance) P-C4' energy: -28.082 flat angles C4'-P-C4' energy: -33.087 flat angles P-C4'-P energy: -25.482 tors. eta vs tors. theta energy: -51.324 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.482 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -600.140242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.140242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.205863 (E_RNA) where: Base-Base interactions energy: -438.731 where: short stacking energy: -170.766 Base-Backbone interact. energy: -0.001 local terms energy: -161.561532 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -28.229 flat angles C4'-P-C4' energy: -33.881 flat angles P-C4'-P energy: -24.021 tors. eta vs tors. theta energy: -51.498 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -577.907185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.907185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.211654 (E_RNA) where: Base-Base interactions energy: -423.662 where: short stacking energy: -162.188 Base-Backbone interact. energy: -0.008 local terms energy: -154.541710 where: bonds (distance) C4'-P energy: -27.693 bonds (distance) P-C4' energy: -21.497 flat angles C4'-P-C4' energy: -30.987 flat angles P-C4'-P energy: -26.110 tors. eta vs tors. theta energy: -48.255 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -576.621273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.621273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.940469 (E_RNA) where: Base-Base interactions energy: -435.331 where: short stacking energy: -168.128 Base-Backbone interact. energy: -0.001 local terms energy: -141.608477 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -21.281 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -15.745 tors. eta vs tors. theta energy: -48.884 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -583.854163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.854163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.237063 (E_RNA) where: Base-Base interactions energy: -426.971 where: short stacking energy: -164.937 Base-Backbone interact. energy: -0.001 local terms energy: -157.264943 where: bonds (distance) C4'-P energy: -19.972 bonds (distance) P-C4' energy: -32.884 flat angles C4'-P-C4' energy: -31.602 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: -50.616 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -579.530500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.530500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.009180 (E_RNA) where: Base-Base interactions energy: -426.471 where: short stacking energy: -162.549 Base-Backbone interact. energy: -0.125 local terms energy: -153.413308 where: bonds (distance) C4'-P energy: -23.778 bonds (distance) P-C4' energy: -20.323 flat angles C4'-P-C4' energy: -34.040 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -51.609 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -489.544895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.544895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.040642 (E_RNA) where: Base-Base interactions energy: -371.193 where: short stacking energy: -141.616 Base-Backbone interact. energy: -0.386 local terms energy: -120.460851 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -21.403 flat angles C4'-P-C4' energy: -22.396 flat angles P-C4'-P energy: -12.652 tors. eta vs tors. theta energy: -37.552 Dist. restrs. and SS energy: 2.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -487.285495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.285495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.899201 (E_RNA) where: Base-Base interactions energy: -358.783 where: short stacking energy: -130.737 Base-Backbone interact. energy: 2.013 local terms energy: -131.129982 where: bonds (distance) C4'-P energy: -19.341 bonds (distance) P-C4' energy: -27.233 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -15.610 tors. eta vs tors. theta energy: -37.577 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -408.975376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.975376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.490253 (E_RNA) where: Base-Base interactions energy: -307.990 where: short stacking energy: -110.404 Base-Backbone interact. energy: 1.130 local terms energy: -109.964005 where: bonds (distance) C4'-P energy: -9.790 bonds (distance) P-C4' energy: -22.458 flat angles C4'-P-C4' energy: -27.974 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -27.160 Dist. restrs. and SS energy: 7.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -605.152493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.152493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.449615 (E_RNA) where: Base-Base interactions energy: -439.926 where: short stacking energy: -165.814 Base-Backbone interact. energy: -0.001 local terms energy: -165.522442 where: bonds (distance) C4'-P energy: -29.382 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -29.652 flat angles P-C4'-P energy: -25.903 tors. eta vs tors. theta energy: -52.354 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -610.172654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.172654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.314671 (E_RNA) where: Base-Base interactions energy: -443.397 where: short stacking energy: -175.313 Base-Backbone interact. energy: -0.002 local terms energy: -166.916133 where: bonds (distance) C4'-P energy: -31.732 bonds (distance) P-C4' energy: -24.980 flat angles C4'-P-C4' energy: -33.736 flat angles P-C4'-P energy: -24.822 tors. eta vs tors. theta energy: -51.647 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -596.572380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.572380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.681278 (E_RNA) where: Base-Base interactions energy: -435.915 where: short stacking energy: -166.950 Base-Backbone interact. energy: -0.171 local terms energy: -160.595292 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -26.273 flat angles C4'-P-C4' energy: -33.116 flat angles P-C4'-P energy: -26.250 tors. eta vs tors. theta energy: -51.127 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -593.320916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.320916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.016536 (E_RNA) where: Base-Base interactions energy: -432.028 where: short stacking energy: -164.110 Base-Backbone interact. energy: -0.001 local terms energy: -161.987208 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -26.572 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -26.081 tors. eta vs tors. theta energy: -51.281 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -583.595589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.595589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.961338 (E_RNA) where: Base-Base interactions energy: -435.284 where: short stacking energy: -167.932 Base-Backbone interact. energy: -0.290 local terms energy: -148.387283 where: bonds (distance) C4'-P energy: -20.803 bonds (distance) P-C4' energy: -27.181 flat angles C4'-P-C4' energy: -26.797 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -50.057 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -577.031254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.031254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.284396 (E_RNA) where: Base-Base interactions energy: -433.489 where: short stacking energy: -170.029 Base-Backbone interact. energy: -0.004 local terms energy: -143.792037 where: bonds (distance) C4'-P energy: -21.224 bonds (distance) P-C4' energy: -27.293 flat angles C4'-P-C4' energy: -29.578 flat angles P-C4'-P energy: -16.121 tors. eta vs tors. theta energy: -49.576 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -567.678518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.678518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.071156 (E_RNA) where: Base-Base interactions energy: -419.734 where: short stacking energy: -163.381 Base-Backbone interact. energy: -0.005 local terms energy: -148.332011 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -23.901 flat angles C4'-P-C4' energy: -28.599 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: -49.309 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -497.564251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.564251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.787519 (E_RNA) where: Base-Base interactions energy: -369.062 where: short stacking energy: -138.924 Base-Backbone interact. energy: -0.448 local terms energy: -132.277154 where: bonds (distance) C4'-P energy: -27.207 bonds (distance) P-C4' energy: -16.766 flat angles C4'-P-C4' energy: -28.937 flat angles P-C4'-P energy: -19.450 tors. eta vs tors. theta energy: -39.917 Dist. restrs. and SS energy: 4.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -485.878362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.878362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.026986 (E_RNA) where: Base-Base interactions energy: -358.233 where: short stacking energy: -135.719 Base-Backbone interact. energy: -0.070 local terms energy: -129.724260 where: bonds (distance) C4'-P energy: -22.965 bonds (distance) P-C4' energy: -23.066 flat angles C4'-P-C4' energy: -27.024 flat angles P-C4'-P energy: -19.189 tors. eta vs tors. theta energy: -37.481 Dist. restrs. and SS energy: 2.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -398.674551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.674551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.555914 (E_RNA) where: Base-Base interactions energy: -294.239 where: short stacking energy: -114.320 Base-Backbone interact. energy: -0.421 local terms energy: -114.896361 where: bonds (distance) C4'-P energy: -22.461 bonds (distance) P-C4' energy: -28.933 flat angles C4'-P-C4' energy: -25.750 flat angles P-C4'-P energy: -11.464 tors. eta vs tors. theta energy: -26.288 Dist. restrs. and SS energy: 10.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -608.987081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.987081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.225273 (E_RNA) where: Base-Base interactions energy: -441.272 where: short stacking energy: -168.930 Base-Backbone interact. energy: -0.116 local terms energy: -167.836606 where: bonds (distance) C4'-P energy: -27.559 bonds (distance) P-C4' energy: -30.015 flat angles C4'-P-C4' energy: -34.584 flat angles P-C4'-P energy: -24.671 tors. eta vs tors. theta energy: -51.008 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -600.055406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.055406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.138023 (E_RNA) where: Base-Base interactions energy: -437.612 where: short stacking energy: -167.567 Base-Backbone interact. energy: -0.004 local terms energy: -162.522030 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -31.103 flat angles C4'-P-C4' energy: -29.531 flat angles P-C4'-P energy: -24.518 tors. eta vs tors. theta energy: -50.890 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -593.723178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.723178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.916083 (E_RNA) where: Base-Base interactions energy: -437.359 where: short stacking energy: -169.289 Base-Backbone interact. energy: -0.001 local terms energy: -156.556216 where: bonds (distance) C4'-P energy: -24.039 bonds (distance) P-C4' energy: -21.552 flat angles C4'-P-C4' energy: -32.668 flat angles P-C4'-P energy: -27.550 tors. eta vs tors. theta energy: -50.747 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -599.151381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.151381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.315872 (E_RNA) where: Base-Base interactions energy: -438.985 where: short stacking energy: -168.520 Base-Backbone interact. energy: -0.046 local terms energy: -160.285424 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -29.842 flat angles C4'-P-C4' energy: -32.641 flat angles P-C4'-P energy: -21.870 tors. eta vs tors. theta energy: -50.720 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -578.796175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.796175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.945958 (E_RNA) where: Base-Base interactions energy: -420.321 where: short stacking energy: -162.169 Base-Backbone interact. energy: -0.588 local terms energy: -158.036155 where: bonds (distance) C4'-P energy: -21.126 bonds (distance) P-C4' energy: -30.579 flat angles C4'-P-C4' energy: -33.225 flat angles P-C4'-P energy: -24.293 tors. eta vs tors. theta energy: -48.813 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -582.640716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.640716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.923278 (E_RNA) where: Base-Base interactions energy: -432.707 where: short stacking energy: -168.282 Base-Backbone interact. energy: -0.003 local terms energy: -150.213217 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -30.784 flat angles C4'-P-C4' energy: -30.243 flat angles P-C4'-P energy: -18.830 tors. eta vs tors. theta energy: -48.403 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -567.120726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.120726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.194705 (E_RNA) where: Base-Base interactions energy: -424.264 where: short stacking energy: -164.019 Base-Backbone interact. energy: -0.003 local terms energy: -142.927449 where: bonds (distance) C4'-P energy: -23.872 bonds (distance) P-C4' energy: -18.837 flat angles C4'-P-C4' energy: -31.214 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -48.044 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -501.339511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.339511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.949217 (E_RNA) where: Base-Base interactions energy: -370.481 where: short stacking energy: -141.851 Base-Backbone interact. energy: -0.276 local terms energy: -132.192442 where: bonds (distance) C4'-P energy: -20.101 bonds (distance) P-C4' energy: -23.873 flat angles C4'-P-C4' energy: -31.912 flat angles P-C4'-P energy: -18.796 tors. eta vs tors. theta energy: -37.510 Dist. restrs. and SS energy: 1.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -481.563213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.563213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.550890 (E_RNA) where: Base-Base interactions energy: -354.843 where: short stacking energy: -133.436 Base-Backbone interact. energy: 1.508 local terms energy: -132.215343 where: bonds (distance) C4'-P energy: -17.655 bonds (distance) P-C4' energy: -30.726 flat angles C4'-P-C4' energy: -28.329 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: -35.407 Dist. restrs. and SS energy: 3.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -390.186986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.186986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.109030 (E_RNA) where: Base-Base interactions energy: -278.615 where: short stacking energy: -99.638 Base-Backbone interact. energy: -0.154 local terms energy: -121.339504 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -27.698 flat angles C4'-P-C4' energy: -23.619 flat angles P-C4'-P energy: -13.471 tors. eta vs tors. theta energy: -29.620 Dist. restrs. and SS energy: 9.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -602.441393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.441393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.593592 (E_RNA) where: Base-Base interactions energy: -445.766 where: short stacking energy: -173.057 Base-Backbone interact. energy: -0.000 local terms energy: -157.234757 where: bonds (distance) C4'-P energy: -21.644 bonds (distance) P-C4' energy: -30.316 flat angles C4'-P-C4' energy: -32.943 flat angles P-C4'-P energy: -25.004 tors. eta vs tors. theta energy: -47.328 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -599.210864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.210864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.470282 (E_RNA) where: Base-Base interactions energy: -448.293 where: short stacking energy: -170.978 Base-Backbone interact. energy: -0.001 local terms energy: -151.175913 where: bonds (distance) C4'-P energy: -24.051 bonds (distance) P-C4' energy: -18.841 flat angles C4'-P-C4' energy: -32.254 flat angles P-C4'-P energy: -24.944 tors. eta vs tors. theta energy: -51.085 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -611.189590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.189590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.255601 (E_RNA) where: Base-Base interactions energy: -438.378 where: short stacking energy: -167.545 Base-Backbone interact. energy: -0.239 local terms energy: -172.639435 where: bonds (distance) C4'-P energy: -32.156 bonds (distance) P-C4' energy: -31.160 flat angles C4'-P-C4' energy: -33.120 flat angles P-C4'-P energy: -25.431 tors. eta vs tors. theta energy: -50.773 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -586.592544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.592544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.839071 (E_RNA) where: Base-Base interactions energy: -434.541 where: short stacking energy: -164.788 Base-Backbone interact. energy: -0.001 local terms energy: -152.519108 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -29.999 flat angles C4'-P-C4' energy: -24.219 flat angles P-C4'-P energy: -23.894 tors. eta vs tors. theta energy: -49.252 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -588.287991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.287991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.676141 (E_RNA) where: Base-Base interactions energy: -433.367 where: short stacking energy: -168.802 Base-Backbone interact. energy: -0.001 local terms energy: -155.308228 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -29.253 flat angles C4'-P-C4' energy: -29.383 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -46.397 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -579.944819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.944819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.119265 (E_RNA) where: Base-Base interactions energy: -425.798 where: short stacking energy: -160.831 Base-Backbone interact. energy: -0.004 local terms energy: -154.316676 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -23.574 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -49.244 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -569.903231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.903231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.334640 (E_RNA) where: Base-Base interactions energy: -419.477 where: short stacking energy: -164.845 Base-Backbone interact. energy: -0.002 local terms energy: -151.083285 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -25.271 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -47.392 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -502.245808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.245808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.537690 (E_RNA) where: Base-Base interactions energy: -373.909 where: short stacking energy: -139.385 Base-Backbone interact. energy: 0.445 local terms energy: -130.073900 where: bonds (distance) C4'-P energy: -20.734 bonds (distance) P-C4' energy: -22.783 flat angles C4'-P-C4' energy: -29.829 flat angles P-C4'-P energy: -19.704 tors. eta vs tors. theta energy: -37.024 Dist. restrs. and SS energy: 1.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -487.756329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.756329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.036175 (E_RNA) where: Base-Base interactions energy: -358.297 where: short stacking energy: -133.960 Base-Backbone interact. energy: -0.138 local terms energy: -130.600464 where: bonds (distance) C4'-P energy: -16.377 bonds (distance) P-C4' energy: -22.984 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -39.565 Dist. restrs. and SS energy: 1.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -415.962626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.962626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.312861 (E_RNA) where: Base-Base interactions energy: -306.239 where: short stacking energy: -118.948 Base-Backbone interact. energy: 3.466 local terms energy: -121.540532 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -14.997 flat angles C4'-P-C4' energy: -30.426 flat angles P-C4'-P energy: -16.836 tors. eta vs tors. theta energy: -35.656 Dist. restrs. and SS energy: 8.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -595.526894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.526894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.674982 (E_RNA) where: Base-Base interactions energy: -435.222 where: short stacking energy: -166.676 Base-Backbone interact. energy: -0.004 local terms energy: -160.449245 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -31.368 flat angles C4'-P-C4' energy: -27.623 flat angles P-C4'-P energy: -24.367 tors. eta vs tors. theta energy: -49.044 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -606.492908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.492908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.728368 (E_RNA) where: Base-Base interactions energy: -438.063 where: short stacking energy: -171.613 Base-Backbone interact. energy: -0.124 local terms energy: -168.541367 where: bonds (distance) C4'-P energy: -28.132 bonds (distance) P-C4' energy: -30.918 flat angles C4'-P-C4' energy: -31.949 flat angles P-C4'-P energy: -26.178 tors. eta vs tors. theta energy: -51.364 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -590.691819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.691819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.989140 (E_RNA) where: Base-Base interactions energy: -433.915 where: short stacking energy: -166.907 Base-Backbone interact. energy: -0.001 local terms energy: -157.073168 where: bonds (distance) C4'-P energy: -28.149 bonds (distance) P-C4' energy: -22.802 flat angles C4'-P-C4' energy: -33.213 flat angles P-C4'-P energy: -23.674 tors. eta vs tors. theta energy: -49.236 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -583.268083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.268083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.759407 (E_RNA) where: Base-Base interactions energy: -423.808 where: short stacking energy: -163.335 Base-Backbone interact. energy: -0.001 local terms energy: -159.950811 where: bonds (distance) C4'-P energy: -29.124 bonds (distance) P-C4' energy: -23.731 flat angles C4'-P-C4' energy: -33.201 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: -51.004 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -581.888024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.888024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.018167 (E_RNA) where: Base-Base interactions energy: -433.161 where: short stacking energy: -168.931 Base-Backbone interact. energy: -0.001 local terms energy: -149.547923 where: bonds (distance) C4'-P energy: -24.762 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -30.523 flat angles P-C4'-P energy: -21.833 tors. eta vs tors. theta energy: -46.014 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.692 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -575.207766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.207766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.537093 (E_RNA) where: Base-Base interactions energy: -425.980 where: short stacking energy: -165.506 Base-Backbone interact. energy: -0.045 local terms energy: -150.882448 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -23.380 flat angles C4'-P-C4' energy: -34.641 flat angles P-C4'-P energy: -19.221 tors. eta vs tors. theta energy: -50.544 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.370 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -581.435498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.435498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.636983 (E_RNA) where: Base-Base interactions energy: -423.757 where: short stacking energy: -165.355 Base-Backbone interact. energy: -0.001 local terms energy: -158.676695 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -32.665 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -18.044 tors. eta vs tors. theta energy: -51.923 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.797 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -502.597728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.597728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.463686 (E_RNA) where: Base-Base interactions energy: -375.274 where: short stacking energy: -137.114 Base-Backbone interact. energy: 6.728 local terms energy: -134.917573 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -28.591 flat angles C4'-P-C4' energy: -24.413 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -37.620 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -488.223789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.223789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.811778 (E_RNA) where: Base-Base interactions energy: -365.236 where: short stacking energy: -136.337 Base-Backbone interact. energy: 1.093 local terms energy: -125.668400 where: bonds (distance) C4'-P energy: -22.677 bonds (distance) P-C4' energy: -23.641 flat angles C4'-P-C4' energy: -26.062 flat angles P-C4'-P energy: -14.310 tors. eta vs tors. theta energy: -38.978 Dist. restrs. and SS energy: 1.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -399.178207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.178207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.747699 (E_RNA) where: Base-Base interactions energy: -285.521 where: short stacking energy: -101.184 Base-Backbone interact. energy: 1.227 local terms energy: -117.453468 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -21.712 flat angles P-C4'-P energy: -15.938 tors. eta vs tors. theta energy: -31.636 Dist. restrs. and SS energy: 2.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -608.411641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.411641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.614339 (E_RNA) where: Base-Base interactions energy: -439.605 where: short stacking energy: -169.270 Base-Backbone interact. energy: -0.000 local terms energy: -169.009007 where: bonds (distance) C4'-P energy: -28.118 bonds (distance) P-C4' energy: -30.547 flat angles C4'-P-C4' energy: -35.229 flat angles P-C4'-P energy: -24.437 tors. eta vs tors. theta energy: -50.678 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -602.292607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.292607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.432665 (E_RNA) where: Base-Base interactions energy: -445.996 where: short stacking energy: -174.244 Base-Backbone interact. energy: -0.001 local terms energy: -158.087813 where: bonds (distance) C4'-P energy: -27.149 bonds (distance) P-C4' energy: -27.258 flat angles C4'-P-C4' energy: -32.656 flat angles P-C4'-P energy: -19.812 tors. eta vs tors. theta energy: -51.213 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.652 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -587.887911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.887911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.205071 (E_RNA) where: Base-Base interactions energy: -418.643 where: short stacking energy: -162.933 Base-Backbone interact. energy: -0.019 local terms energy: -169.543196 where: bonds (distance) C4'-P energy: -30.018 bonds (distance) P-C4' energy: -29.266 flat angles C4'-P-C4' energy: -35.089 flat angles P-C4'-P energy: -26.309 tors. eta vs tors. theta energy: -48.862 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -590.659360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.659360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.105428 (E_RNA) where: Base-Base interactions energy: -431.478 where: short stacking energy: -170.392 Base-Backbone interact. energy: -0.158 local terms energy: -159.469618 where: bonds (distance) C4'-P energy: -27.635 bonds (distance) P-C4' energy: -28.795 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -48.894 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -579.072341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.072341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.295105 (E_RNA) where: Base-Base interactions energy: -432.294 where: short stacking energy: -165.048 Base-Backbone interact. energy: -0.280 local terms energy: -146.721588 where: bonds (distance) C4'-P energy: -14.353 bonds (distance) P-C4' energy: -25.694 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -25.545 tors. eta vs tors. theta energy: -51.737 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -561.460493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.460493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.732212 (E_RNA) where: Base-Base interactions energy: -425.724 where: short stacking energy: -159.071 Base-Backbone interact. energy: -0.001 local terms energy: -136.838723 where: bonds (distance) C4'-P energy: -23.404 bonds (distance) P-C4' energy: -20.923 flat angles C4'-P-C4' energy: -23.022 flat angles P-C4'-P energy: -21.097 tors. eta vs tors. theta energy: -48.393 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.831 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -573.275871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.275871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.622171 (E_RNA) where: Base-Base interactions energy: -431.793 where: short stacking energy: -168.489 Base-Backbone interact. energy: -0.004 local terms energy: -141.825009 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -18.508 flat angles C4'-P-C4' energy: -27.466 flat angles P-C4'-P energy: -21.535 tors. eta vs tors. theta energy: -50.126 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -496.733354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.733354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.357212 (E_RNA) where: Base-Base interactions energy: -367.834 where: short stacking energy: -132.929 Base-Backbone interact. energy: -0.096 local terms energy: -130.427231 where: bonds (distance) C4'-P energy: -16.027 bonds (distance) P-C4' energy: -30.835 flat angles C4'-P-C4' energy: -26.932 flat angles P-C4'-P energy: -15.307 tors. eta vs tors. theta energy: -41.326 Dist. restrs. and SS energy: 1.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -482.958005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.958005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.471719 (E_RNA) where: Base-Base interactions energy: -359.147 where: short stacking energy: -133.071 Base-Backbone interact. energy: -0.027 local terms energy: -125.297103 where: bonds (distance) C4'-P energy: -16.228 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -25.017 flat angles P-C4'-P energy: -23.315 tors. eta vs tors. theta energy: -34.507 Dist. restrs. and SS energy: 1.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -430.141602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.141602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.085018 (E_RNA) where: Base-Base interactions energy: -330.615 where: short stacking energy: -110.811 Base-Backbone interact. energy: -0.735 local terms energy: -100.735407 where: bonds (distance) C4'-P energy: -15.977 bonds (distance) P-C4' energy: -21.773 flat angles C4'-P-C4' energy: -17.997 flat angles P-C4'-P energy: -13.678 tors. eta vs tors. theta energy: -31.310 Dist. restrs. and SS energy: 1.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -611.302179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.302179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.492745 (E_RNA) where: Base-Base interactions energy: -452.679 where: short stacking energy: -176.405 Base-Backbone interact. energy: -0.028 local terms energy: -158.785619 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -23.926 flat angles C4'-P-C4' energy: -29.767 flat angles P-C4'-P energy: -25.789 tors. eta vs tors. theta energy: -53.153 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -600.588372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.588372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.830192 (E_RNA) where: Base-Base interactions energy: -437.467 where: short stacking energy: -169.276 Base-Backbone interact. energy: -0.291 local terms energy: -163.339118 where: bonds (distance) C4'-P energy: -23.611 bonds (distance) P-C4' energy: -28.740 flat angles C4'-P-C4' energy: -30.960 flat angles P-C4'-P energy: -29.317 tors. eta vs tors. theta energy: -50.711 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -591.969880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.969880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.354190 (E_RNA) where: Base-Base interactions energy: -439.975 where: short stacking energy: -174.066 Base-Backbone interact. energy: -0.001 local terms energy: -152.378295 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -26.267 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -22.082 tors. eta vs tors. theta energy: -48.350 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -585.684733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.684733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.933461 (E_RNA) where: Base-Base interactions energy: -437.345 where: short stacking energy: -165.553 Base-Backbone interact. energy: -0.003 local terms energy: -148.585789 where: bonds (distance) C4'-P energy: -27.465 bonds (distance) P-C4' energy: -15.529 flat angles C4'-P-C4' energy: -29.731 flat angles P-C4'-P energy: -26.045 tors. eta vs tors. theta energy: -49.817 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -577.715852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.715852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.163326 (E_RNA) where: Base-Base interactions energy: -423.311 where: short stacking energy: -165.669 Base-Backbone interact. energy: -0.166 local terms energy: -154.686830 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -30.294 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -51.378 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -578.752374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.752374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.049816 (E_RNA) where: Base-Base interactions energy: -431.705 where: short stacking energy: -164.148 Base-Backbone interact. energy: -0.001 local terms energy: -147.343998 where: bonds (distance) C4'-P energy: -19.457 bonds (distance) P-C4' energy: -29.420 flat angles C4'-P-C4' energy: -32.808 flat angles P-C4'-P energy: -16.191 tors. eta vs tors. theta energy: -49.468 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -555.291800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.291800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.533352 (E_RNA) where: Base-Base interactions energy: -415.144 where: short stacking energy: -159.744 Base-Backbone interact. energy: -0.001 local terms energy: -141.838147 where: bonds (distance) C4'-P energy: -29.940 bonds (distance) P-C4' energy: -16.790 flat angles C4'-P-C4' energy: -28.099 flat angles P-C4'-P energy: -19.770 tors. eta vs tors. theta energy: -47.239 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.450 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -501.632793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.632793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.059406 (E_RNA) where: Base-Base interactions energy: -374.310 where: short stacking energy: -136.733 Base-Backbone interact. energy: -0.173 local terms energy: -128.576285 where: bonds (distance) C4'-P energy: -24.963 bonds (distance) P-C4' energy: -22.780 flat angles C4'-P-C4' energy: -28.000 flat angles P-C4'-P energy: -17.791 tors. eta vs tors. theta energy: -35.042 Dist. restrs. and SS energy: 1.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -482.325940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.325940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.040639 (E_RNA) where: Base-Base interactions energy: -355.163 where: short stacking energy: -132.042 Base-Backbone interact. energy: 0.310 local terms energy: -128.187630 where: bonds (distance) C4'-P energy: -25.628 bonds (distance) P-C4' energy: -24.208 flat angles C4'-P-C4' energy: -26.809 flat angles P-C4'-P energy: -15.661 tors. eta vs tors. theta energy: -35.881 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -430.210806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.210806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.520623 (E_RNA) where: Base-Base interactions energy: -318.335 where: short stacking energy: -117.796 Base-Backbone interact. energy: -0.936 local terms energy: -115.276917 where: bonds (distance) C4'-P energy: -19.597 bonds (distance) P-C4' energy: -22.260 flat angles C4'-P-C4' energy: -26.756 flat angles P-C4'-P energy: -18.859 tors. eta vs tors. theta energy: -27.805 Dist. restrs. and SS energy: 4.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -611.185131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.185131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.357438 (E_RNA) where: Base-Base interactions energy: -447.541 where: short stacking energy: -172.908 Base-Backbone interact. energy: -0.004 local terms energy: -163.812619 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -30.711 flat angles C4'-P-C4' energy: -31.843 flat angles P-C4'-P energy: -25.215 tors. eta vs tors. theta energy: -52.119 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -600.016827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.016827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.057402 (E_RNA) where: Base-Base interactions energy: -440.603 where: short stacking energy: -169.434 Base-Backbone interact. energy: -0.000 local terms energy: -159.454322 where: bonds (distance) C4'-P energy: -25.360 bonds (distance) P-C4' energy: -26.997 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -27.948 tors. eta vs tors. theta energy: -49.352 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -584.492976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.492976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.657753 (E_RNA) where: Base-Base interactions energy: -435.077 where: short stacking energy: -168.018 Base-Backbone interact. energy: -0.004 local terms energy: -149.576517 where: bonds (distance) C4'-P energy: -23.275 bonds (distance) P-C4' energy: -27.952 flat angles C4'-P-C4' energy: -27.661 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -49.091 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -588.681525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.681525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.031510 (E_RNA) where: Base-Base interactions energy: -436.597 where: short stacking energy: -166.330 Base-Backbone interact. energy: -0.003 local terms energy: -152.431980 where: bonds (distance) C4'-P energy: -26.292 bonds (distance) P-C4' energy: -17.557 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -28.852 tors. eta vs tors. theta energy: -48.639 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -580.638066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.638066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.037572 (E_RNA) where: Base-Base interactions energy: -430.772 where: short stacking energy: -168.008 Base-Backbone interact. energy: -0.012 local terms energy: -150.254176 where: bonds (distance) C4'-P energy: -25.503 bonds (distance) P-C4' energy: -20.799 flat angles C4'-P-C4' energy: -30.258 flat angles P-C4'-P energy: -24.282 tors. eta vs tors. theta energy: -49.412 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -579.418733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.418733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.371248 (E_RNA) where: Base-Base interactions energy: -423.045 where: short stacking energy: -160.460 Base-Backbone interact. energy: -0.042 local terms energy: -157.284543 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -27.735 flat angles C4'-P-C4' energy: -33.542 flat angles P-C4'-P energy: -23.035 tors. eta vs tors. theta energy: -50.051 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -541.918154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.918154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.436666 (E_RNA) where: Base-Base interactions energy: -410.056 where: short stacking energy: -155.480 Base-Backbone interact. energy: -0.157 local terms energy: -132.224262 where: bonds (distance) C4'-P energy: -21.329 bonds (distance) P-C4' energy: -22.770 flat angles C4'-P-C4' energy: -21.427 flat angles P-C4'-P energy: -20.030 tors. eta vs tors. theta energy: -46.668 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -516.185081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.185081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.949295 (E_RNA) where: Base-Base interactions energy: -390.714 where: short stacking energy: -144.466 Base-Backbone interact. energy: 0.128 local terms energy: -126.363273 where: bonds (distance) C4'-P energy: -15.863 bonds (distance) P-C4' energy: -23.759 flat angles C4'-P-C4' energy: -27.051 flat angles P-C4'-P energy: -20.338 tors. eta vs tors. theta energy: -39.351 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -495.819335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.819335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.633439 (E_RNA) where: Base-Base interactions energy: -368.522 where: short stacking energy: -140.265 Base-Backbone interact. energy: 0.623 local terms energy: -129.734799 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -26.831 flat angles C4'-P-C4' energy: -26.834 flat angles P-C4'-P energy: -14.802 tors. eta vs tors. theta energy: -35.576 Dist. restrs. and SS energy: 1.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -418.344172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.344172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.992478 (E_RNA) where: Base-Base interactions energy: -318.994 where: short stacking energy: -107.743 Base-Backbone interact. energy: 0.063 local terms energy: -104.061485 where: bonds (distance) C4'-P energy: -20.342 bonds (distance) P-C4' energy: -14.419 flat angles C4'-P-C4' energy: -27.128 flat angles P-C4'-P energy: -11.628 tors. eta vs tors. theta energy: -30.545 Dist. restrs. and SS energy: 4.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -612.109207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.109207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.274264 (E_RNA) where: Base-Base interactions energy: -452.644 where: short stacking energy: -175.956 Base-Backbone interact. energy: -0.001 local terms energy: -159.629351 where: bonds (distance) C4'-P energy: -27.837 bonds (distance) P-C4' energy: -27.649 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -24.205 tors. eta vs tors. theta energy: -49.755 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -601.466641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.466641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.765044 (E_RNA) where: Base-Base interactions energy: -436.818 where: short stacking energy: -167.739 Base-Backbone interact. energy: -0.000 local terms energy: -164.947258 where: bonds (distance) C4'-P energy: -24.524 bonds (distance) P-C4' energy: -29.178 flat angles C4'-P-C4' energy: -34.074 flat angles P-C4'-P energy: -27.067 tors. eta vs tors. theta energy: -50.105 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -587.950156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.950156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.286309 (E_RNA) where: Base-Base interactions energy: -430.171 where: short stacking energy: -168.525 Base-Backbone interact. energy: -0.003 local terms energy: -158.111891 where: bonds (distance) C4'-P energy: -31.885 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -27.881 flat angles P-C4'-P energy: -27.122 tors. eta vs tors. theta energy: -47.275 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -586.951521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.951521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.253407 (E_RNA) where: Base-Base interactions energy: -431.400 where: short stacking energy: -162.858 Base-Backbone interact. energy: -0.012 local terms energy: -155.840968 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -27.037 flat angles C4'-P-C4' energy: -33.413 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: -49.173 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -581.835017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.835017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.068971 (E_RNA) where: Base-Base interactions energy: -432.706 where: short stacking energy: -163.570 Base-Backbone interact. energy: -0.002 local terms energy: -149.361233 where: bonds (distance) C4'-P energy: -18.990 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -34.650 flat angles P-C4'-P energy: -19.016 tors. eta vs tors. theta energy: -51.480 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -556.131330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.131330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.694252 (E_RNA) where: Base-Base interactions energy: -402.960 where: short stacking energy: -149.209 Base-Backbone interact. energy: -0.042 local terms energy: -153.692138 where: bonds (distance) C4'-P energy: -30.300 bonds (distance) P-C4' energy: -23.912 flat angles C4'-P-C4' energy: -30.652 flat angles P-C4'-P energy: -20.605 tors. eta vs tors. theta energy: -48.223 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -572.314751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.314751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.690215 (E_RNA) where: Base-Base interactions energy: -425.523 where: short stacking energy: -167.417 Base-Backbone interact. energy: -0.030 local terms energy: -147.137544 where: bonds (distance) C4'-P energy: -18.953 bonds (distance) P-C4' energy: -26.318 flat angles C4'-P-C4' energy: -33.747 flat angles P-C4'-P energy: -17.569 tors. eta vs tors. theta energy: -50.552 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -493.230085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.230085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.963447 (E_RNA) where: Base-Base interactions energy: -370.958 where: short stacking energy: -138.015 Base-Backbone interact. energy: 2.178 local terms energy: -125.183406 where: bonds (distance) C4'-P energy: -21.877 bonds (distance) P-C4' energy: -23.232 flat angles C4'-P-C4' energy: -23.885 flat angles P-C4'-P energy: -20.904 tors. eta vs tors. theta energy: -35.285 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -491.080891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.080891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.998191 (E_RNA) where: Base-Base interactions energy: -378.099 where: short stacking energy: -139.526 Base-Backbone interact. energy: 2.197 local terms energy: -117.096941 where: bonds (distance) C4'-P energy: -20.618 bonds (distance) P-C4' energy: -19.094 flat angles C4'-P-C4' energy: -26.771 flat angles P-C4'-P energy: -14.679 tors. eta vs tors. theta energy: -35.935 Dist. restrs. and SS energy: 1.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -421.874645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.874645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.237362 (E_RNA) where: Base-Base interactions energy: -295.397 where: short stacking energy: -118.026 Base-Backbone interact. energy: -0.787 local terms energy: -131.053110 where: bonds (distance) C4'-P energy: -27.653 bonds (distance) P-C4' energy: -25.628 flat angles C4'-P-C4' energy: -25.967 flat angles P-C4'-P energy: -16.029 tors. eta vs tors. theta energy: -35.776 Dist. restrs. and SS energy: 5.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -601.380903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.380903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.569229 (E_RNA) where: Base-Base interactions energy: -445.600 where: short stacking energy: -175.123 Base-Backbone interact. energy: -0.007 local terms energy: -155.962389 where: bonds (distance) C4'-P energy: -30.469 bonds (distance) P-C4' energy: -25.127 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -21.996 tors. eta vs tors. theta energy: -48.632 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -606.064012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.064012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.176552 (E_RNA) where: Base-Base interactions energy: -441.383 where: short stacking energy: -171.886 Base-Backbone interact. energy: -0.001 local terms energy: -164.792387 where: bonds (distance) C4'-P energy: -28.996 bonds (distance) P-C4' energy: -27.454 flat angles C4'-P-C4' energy: -34.289 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -50.355 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -595.103497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.103497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.330900 (E_RNA) where: Base-Base interactions energy: -435.126 where: short stacking energy: -165.203 Base-Backbone interact. energy: -0.042 local terms energy: -160.163079 where: bonds (distance) C4'-P energy: -29.243 bonds (distance) P-C4' energy: -24.330 flat angles C4'-P-C4' energy: -33.082 flat angles P-C4'-P energy: -25.303 tors. eta vs tors. theta energy: -48.206 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -583.276709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.276709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.563458 (E_RNA) where: Base-Base interactions energy: -427.209 where: short stacking energy: -160.629 Base-Backbone interact. energy: -0.003 local terms energy: -156.351555 where: bonds (distance) C4'-P energy: -27.132 bonds (distance) P-C4' energy: -23.170 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -26.210 tors. eta vs tors. theta energy: -49.453 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -563.745681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.745681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.960415 (E_RNA) where: Base-Base interactions energy: -427.163 where: short stacking energy: -163.239 Base-Backbone interact. energy: -0.001 local terms energy: -140.984331 where: bonds (distance) C4'-P energy: -22.734 bonds (distance) P-C4' energy: -25.642 flat angles C4'-P-C4' energy: -29.012 flat angles P-C4'-P energy: -15.898 tors. eta vs tors. theta energy: -47.699 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.187 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -581.092084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.092084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.402812 (E_RNA) where: Base-Base interactions energy: -425.246 where: short stacking energy: -161.644 Base-Backbone interact. energy: -0.006 local terms energy: -156.150892 where: bonds (distance) C4'-P energy: -23.586 bonds (distance) P-C4' energy: -23.924 flat angles C4'-P-C4' energy: -33.771 flat angles P-C4'-P energy: -24.038 tors. eta vs tors. theta energy: -50.832 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -567.199198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.199198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.543808 (E_RNA) where: Base-Base interactions energy: -410.787 where: short stacking energy: -152.215 Base-Backbone interact. energy: -0.002 local terms energy: -156.755354 where: bonds (distance) C4'-P energy: -31.335 bonds (distance) P-C4' energy: -25.732 flat angles C4'-P-C4' energy: -31.422 flat angles P-C4'-P energy: -20.073 tors. eta vs tors. theta energy: -48.193 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -499.121876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.121876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.613119 (E_RNA) where: Base-Base interactions energy: -367.034 where: short stacking energy: -129.495 Base-Backbone interact. energy: 2.496 local terms energy: -135.074823 where: bonds (distance) C4'-P energy: -28.235 bonds (distance) P-C4' energy: -21.809 flat angles C4'-P-C4' energy: -21.025 flat angles P-C4'-P energy: -25.629 tors. eta vs tors. theta energy: -38.376 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -508.851310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.851310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.675425 (E_RNA) where: Base-Base interactions energy: -379.202 where: short stacking energy: -140.324 Base-Backbone interact. energy: -0.022 local terms energy: -130.450811 where: bonds (distance) C4'-P energy: -24.854 bonds (distance) P-C4' energy: -30.050 flat angles C4'-P-C4' energy: -27.520 flat angles P-C4'-P energy: -12.271 tors. eta vs tors. theta energy: -35.755 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -448.949496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.949496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.501746 (E_RNA) where: Base-Base interactions energy: -323.737 where: short stacking energy: -127.066 Base-Backbone interact. energy: -1.180 local terms energy: -126.583859 where: bonds (distance) C4'-P energy: -21.013 bonds (distance) P-C4' energy: -23.817 flat angles C4'-P-C4' energy: -24.347 flat angles P-C4'-P energy: -18.146 tors. eta vs tors. theta energy: -39.261 Dist. restrs. and SS energy: 2.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -605.047249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.047249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.119774 (E_RNA) where: Base-Base interactions energy: -441.368 where: short stacking energy: -167.557 Base-Backbone interact. energy: -0.001 local terms energy: -163.750847 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -27.936 flat angles C4'-P-C4' energy: -34.317 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -50.638 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -596.482732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.482732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.673997 (E_RNA) where: Base-Base interactions energy: -436.703 where: short stacking energy: -170.191 Base-Backbone interact. energy: -0.001 local terms energy: -160.223127 where: bonds (distance) C4'-P energy: -29.901 bonds (distance) P-C4' energy: -31.716 flat angles C4'-P-C4' energy: -28.942 flat angles P-C4'-P energy: -21.678 tors. eta vs tors. theta energy: -47.987 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -596.191374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.191374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.441206 (E_RNA) where: Base-Base interactions energy: -431.496 where: short stacking energy: -168.255 Base-Backbone interact. energy: -0.001 local terms energy: -164.944844 where: bonds (distance) C4'-P energy: -31.236 bonds (distance) P-C4' energy: -31.344 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -20.830 tors. eta vs tors. theta energy: -50.264 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -596.074729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.074729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.292914 (E_RNA) where: Base-Base interactions energy: -437.875 where: short stacking energy: -165.630 Base-Backbone interact. energy: -0.420 local terms energy: -158.171856 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -22.480 flat angles C4'-P-C4' energy: -33.190 flat angles P-C4'-P energy: -25.670 tors. eta vs tors. theta energy: -50.114 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -588.293511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.293511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.712662 (E_RNA) where: Base-Base interactions energy: -436.428 where: short stacking energy: -172.420 Base-Backbone interact. energy: -0.002 local terms energy: -152.282178 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -29.469 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -15.855 tors. eta vs tors. theta energy: -49.036 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -579.583211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.583211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.858944 (E_RNA) where: Base-Base interactions energy: -427.763 where: short stacking energy: -160.614 Base-Backbone interact. energy: -0.042 local terms energy: -152.053641 where: bonds (distance) C4'-P energy: -22.870 bonds (distance) P-C4' energy: -24.939 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -50.459 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -574.035291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.035291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.206324 (E_RNA) where: Base-Base interactions energy: -417.712 where: short stacking energy: -155.773 Base-Backbone interact. energy: 1.205 local terms energy: -157.699581 where: bonds (distance) C4'-P energy: -28.484 bonds (distance) P-C4' energy: -27.843 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -22.894 tors. eta vs tors. theta energy: -48.254 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -497.737953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.737953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.245686 (E_RNA) where: Base-Base interactions energy: -367.682 where: short stacking energy: -134.239 Base-Backbone interact. energy: 1.960 local terms energy: -133.523182 where: bonds (distance) C4'-P energy: -22.623 bonds (distance) P-C4' energy: -22.619 flat angles C4'-P-C4' energy: -27.183 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -37.439 Dist. restrs. and SS energy: 1.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -469.750034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.750034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.622714 (E_RNA) where: Base-Base interactions energy: -349.659 where: short stacking energy: -130.454 Base-Backbone interact. energy: -0.031 local terms energy: -125.932693 where: bonds (distance) C4'-P energy: -18.109 bonds (distance) P-C4' energy: -23.577 flat angles C4'-P-C4' energy: -25.273 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -37.973 Dist. restrs. and SS energy: 5.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -414.327535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.327535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.119622 (E_RNA) where: Base-Base interactions energy: -310.303 where: short stacking energy: -123.176 Base-Backbone interact. energy: 1.057 local terms energy: -114.873233 where: bonds (distance) C4'-P energy: -11.631 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -27.155 flat angles P-C4'-P energy: -18.781 tors. eta vs tors. theta energy: -33.056 Dist. restrs. and SS energy: 9.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -608.367075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.367075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.627169 (E_RNA) where: Base-Base interactions energy: -441.611 where: short stacking energy: -173.876 Base-Backbone interact. energy: 1.210 local terms energy: -168.225973 where: bonds (distance) C4'-P energy: -23.849 bonds (distance) P-C4' energy: -32.227 flat angles C4'-P-C4' energy: -35.729 flat angles P-C4'-P energy: -28.053 tors. eta vs tors. theta energy: -48.368 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -600.048443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.048443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.329989 (E_RNA) where: Base-Base interactions energy: -439.722 where: short stacking energy: -172.050 Base-Backbone interact. energy: -0.082 local terms energy: -160.526437 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -22.790 flat angles C4'-P-C4' energy: -35.645 flat angles P-C4'-P energy: -26.903 tors. eta vs tors. theta energy: -49.492 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -597.301914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.301914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.636320 (E_RNA) where: Base-Base interactions energy: -437.044 where: short stacking energy: -168.569 Base-Backbone interact. energy: -0.001 local terms energy: -160.591773 where: bonds (distance) C4'-P energy: -23.814 bonds (distance) P-C4' energy: -33.159 flat angles C4'-P-C4' energy: -29.633 flat angles P-C4'-P energy: -24.031 tors. eta vs tors. theta energy: -49.954 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -590.023383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.023383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.390091 (E_RNA) where: Base-Base interactions energy: -438.968 where: short stacking energy: -169.388 Base-Backbone interact. energy: -0.001 local terms energy: -151.420468 where: bonds (distance) C4'-P energy: -21.857 bonds (distance) P-C4' energy: -23.052 flat angles C4'-P-C4' energy: -32.090 flat angles P-C4'-P energy: -24.478 tors. eta vs tors. theta energy: -49.942 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -581.512770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.512770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.593290 (E_RNA) where: Base-Base interactions energy: -429.136 where: short stacking energy: -167.009 Base-Backbone interact. energy: -0.037 local terms energy: -152.420530 where: bonds (distance) C4'-P energy: -23.967 bonds (distance) P-C4' energy: -19.879 flat angles C4'-P-C4' energy: -32.796 flat angles P-C4'-P energy: -25.794 tors. eta vs tors. theta energy: -49.985 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -570.439153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.439153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.848649 (E_RNA) where: Base-Base interactions energy: -418.268 where: short stacking energy: -163.452 Base-Backbone interact. energy: -0.002 local terms energy: -152.578394 where: bonds (distance) C4'-P energy: -28.019 bonds (distance) P-C4' energy: -24.696 flat angles C4'-P-C4' energy: -26.702 flat angles P-C4'-P energy: -24.256 tors. eta vs tors. theta energy: -48.905 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -572.905083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.905083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.127326 (E_RNA) where: Base-Base interactions energy: -425.629 where: short stacking energy: -162.714 Base-Backbone interact. energy: -0.002 local terms energy: -147.497124 where: bonds (distance) C4'-P energy: -23.658 bonds (distance) P-C4' energy: -26.971 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -17.769 tors. eta vs tors. theta energy: -47.764 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -500.101494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.101494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.507917 (E_RNA) where: Base-Base interactions energy: -357.696 where: short stacking energy: -138.687 Base-Backbone interact. energy: -0.375 local terms energy: -143.436923 where: bonds (distance) C4'-P energy: -25.733 bonds (distance) P-C4' energy: -30.223 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -19.350 tors. eta vs tors. theta energy: -37.159 Dist. restrs. and SS energy: 1.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -462.715804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.715804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.418954 (E_RNA) where: Base-Base interactions energy: -347.023 where: short stacking energy: -121.316 Base-Backbone interact. energy: 0.835 local terms energy: -119.231111 where: bonds (distance) C4'-P energy: -20.115 bonds (distance) P-C4' energy: -23.934 flat angles C4'-P-C4' energy: -26.141 flat angles P-C4'-P energy: -18.113 tors. eta vs tors. theta energy: -30.928 Dist. restrs. and SS energy: 2.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -450.239650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.239650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.819691 (E_RNA) where: Base-Base interactions energy: -334.436 where: short stacking energy: -127.591 Base-Backbone interact. energy: -0.111 local terms energy: -121.273164 where: bonds (distance) C4'-P energy: -22.481 bonds (distance) P-C4' energy: -23.473 flat angles C4'-P-C4' energy: -28.010 flat angles P-C4'-P energy: -14.114 tors. eta vs tors. theta energy: -33.195 Dist. restrs. and SS energy: 5.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -611.568644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.568644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.735393 (E_RNA) where: Base-Base interactions energy: -443.514 where: short stacking energy: -172.135 Base-Backbone interact. energy: -0.009 local terms energy: -168.211792 where: bonds (distance) C4'-P energy: -30.035 bonds (distance) P-C4' energy: -28.719 flat angles C4'-P-C4' energy: -34.831 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -51.958 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -616.137019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.137019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.228341 (E_RNA) where: Base-Base interactions energy: -443.387 where: short stacking energy: -171.444 Base-Backbone interact. energy: -0.001 local terms energy: -172.839762 where: bonds (distance) C4'-P energy: -30.362 bonds (distance) P-C4' energy: -30.805 flat angles C4'-P-C4' energy: -31.627 flat angles P-C4'-P energy: -29.050 tors. eta vs tors. theta energy: -50.995 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -599.172289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.172289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.439776 (E_RNA) where: Base-Base interactions energy: -438.232 where: short stacking energy: -171.732 Base-Backbone interact. energy: -0.001 local terms energy: -161.206273 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -27.736 flat angles C4'-P-C4' energy: -32.542 flat angles P-C4'-P energy: -25.379 tors. eta vs tors. theta energy: -50.602 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -592.248270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.248270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.510574 (E_RNA) where: Base-Base interactions energy: -435.508 where: short stacking energy: -168.839 Base-Backbone interact. energy: -0.000 local terms energy: -157.001686 where: bonds (distance) C4'-P energy: -28.565 bonds (distance) P-C4' energy: -28.263 flat angles C4'-P-C4' energy: -29.243 flat angles P-C4'-P energy: -20.783 tors. eta vs tors. theta energy: -50.148 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -582.060310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.060310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.106826 (E_RNA) where: Base-Base interactions energy: -432.700 where: short stacking energy: -166.229 Base-Backbone interact. energy: -0.001 local terms energy: -149.406322 where: bonds (distance) C4'-P energy: -17.454 bonds (distance) P-C4' energy: -22.684 flat angles C4'-P-C4' energy: -33.026 flat angles P-C4'-P energy: -27.428 tors. eta vs tors. theta energy: -48.814 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -578.637646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.637646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.325962 (E_RNA) where: Base-Base interactions energy: -414.960 where: short stacking energy: -164.363 Base-Backbone interact. energy: -0.003 local terms energy: -164.363547 where: bonds (distance) C4'-P energy: -22.208 bonds (distance) P-C4' energy: -31.701 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -27.339 tors. eta vs tors. theta energy: -51.841 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -566.647079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.647079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.023309 (E_RNA) where: Base-Base interactions energy: -413.063 where: short stacking energy: -158.128 Base-Backbone interact. energy: -0.021 local terms energy: -153.939156 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -19.051 flat angles C4'-P-C4' energy: -33.754 flat angles P-C4'-P energy: -24.825 tors. eta vs tors. theta energy: -49.888 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -468.549489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.549489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.216092 (E_RNA) where: Base-Base interactions energy: -341.584 where: short stacking energy: -122.498 Base-Backbone interact. energy: -0.424 local terms energy: -133.208377 where: bonds (distance) C4'-P energy: -25.899 bonds (distance) P-C4' energy: -22.242 flat angles C4'-P-C4' energy: -26.428 flat angles P-C4'-P energy: -24.529 tors. eta vs tors. theta energy: -34.110 Dist. restrs. and SS energy: 6.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -498.425035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.425035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.500511 (E_RNA) where: Base-Base interactions energy: -362.717 where: short stacking energy: -138.824 Base-Backbone interact. energy: 2.699 local terms energy: -141.483178 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -28.387 flat angles C4'-P-C4' energy: -27.301 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -41.077 Dist. restrs. and SS energy: 3.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -463.690553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.690553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.716832 (E_RNA) where: Base-Base interactions energy: -334.227 where: short stacking energy: -122.309 Base-Backbone interact. energy: -0.080 local terms energy: -131.410270 where: bonds (distance) C4'-P energy: -22.709 bonds (distance) P-C4' energy: -30.707 flat angles C4'-P-C4' energy: -26.023 flat angles P-C4'-P energy: -14.560 tors. eta vs tors. theta energy: -37.411 Dist. restrs. and SS energy: 2.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -613.330933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.330933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.757391 (E_RNA) where: Base-Base interactions energy: -444.837 where: short stacking energy: -175.388 Base-Backbone interact. energy: -0.008 local terms energy: -168.912330 where: bonds (distance) C4'-P energy: -28.888 bonds (distance) P-C4' energy: -29.977 flat angles C4'-P-C4' energy: -33.660 flat angles P-C4'-P energy: -26.985 tors. eta vs tors. theta energy: -49.402 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -606.943253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.943253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.164150 (E_RNA) where: Base-Base interactions energy: -433.504 where: short stacking energy: -165.002 Base-Backbone interact. energy: -0.002 local terms energy: -173.658349 where: bonds (distance) C4'-P energy: -30.781 bonds (distance) P-C4' energy: -31.096 flat angles C4'-P-C4' energy: -33.173 flat angles P-C4'-P energy: -26.762 tors. eta vs tors. theta energy: -51.845 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -594.847677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.847677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.007176 (E_RNA) where: Base-Base interactions energy: -436.649 where: short stacking energy: -163.484 Base-Backbone interact. energy: -0.239 local terms energy: -158.119157 where: bonds (distance) C4'-P energy: -27.907 bonds (distance) P-C4' energy: -27.301 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -21.240 tors. eta vs tors. theta energy: -49.462 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -592.288611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.288611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.385889 (E_RNA) where: Base-Base interactions energy: -441.119 where: short stacking energy: -173.449 Base-Backbone interact. energy: -0.240 local terms energy: -151.026358 where: bonds (distance) C4'-P energy: -26.199 bonds (distance) P-C4' energy: -20.489 flat angles C4'-P-C4' energy: -31.205 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: -50.330 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -590.310434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.310434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.780802 (E_RNA) where: Base-Base interactions energy: -426.032 where: short stacking energy: -162.847 Base-Backbone interact. energy: -0.001 local terms energy: -164.747741 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -28.673 flat angles C4'-P-C4' energy: -33.245 flat angles P-C4'-P energy: -25.540 tors. eta vs tors. theta energy: -52.077 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -581.549747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.549747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.867025 (E_RNA) where: Base-Base interactions energy: -427.474 where: short stacking energy: -159.463 Base-Backbone interact. energy: -0.003 local terms energy: -154.390085 where: bonds (distance) C4'-P energy: -24.978 bonds (distance) P-C4' energy: -26.030 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: -51.385 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -568.753121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.753121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.281543 (E_RNA) where: Base-Base interactions energy: -415.883 where: short stacking energy: -158.231 Base-Backbone interact. energy: 0.020 local terms energy: -153.418172 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -29.457 flat angles C4'-P-C4' energy: -27.865 flat angles P-C4'-P energy: -21.964 tors. eta vs tors. theta energy: -49.587 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -462.170468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.170468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.340054 (E_RNA) where: Base-Base interactions energy: -341.361 where: short stacking energy: -123.912 Base-Backbone interact. energy: 1.054 local terms energy: -124.033709 where: bonds (distance) C4'-P energy: -22.792 bonds (distance) P-C4' energy: -22.426 flat angles C4'-P-C4' energy: -26.671 flat angles P-C4'-P energy: -16.595 tors. eta vs tors. theta energy: -35.551 Dist. restrs. and SS energy: 2.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -498.792026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.792026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.724367 (E_RNA) where: Base-Base interactions energy: -373.974 where: short stacking energy: -141.350 Base-Backbone interact. energy: 2.209 local terms energy: -129.959956 where: bonds (distance) C4'-P energy: -19.048 bonds (distance) P-C4' energy: -20.665 flat angles C4'-P-C4' energy: -26.764 flat angles P-C4'-P energy: -24.724 tors. eta vs tors. theta energy: -38.759 Dist. restrs. and SS energy: 2.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -470.621187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.621187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.038204 (E_RNA) where: Base-Base interactions energy: -362.609 where: short stacking energy: -129.828 Base-Backbone interact. energy: -0.058 local terms energy: -113.371485 where: bonds (distance) C4'-P energy: -12.401 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -25.369 flat angles P-C4'-P energy: -11.742 tors. eta vs tors. theta energy: -37.148 Dist. restrs. and SS energy: 5.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -608.471373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.471373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.664661 (E_RNA) where: Base-Base interactions energy: -439.270 where: short stacking energy: -170.705 Base-Backbone interact. energy: -0.002 local terms energy: -169.392497 where: bonds (distance) C4'-P energy: -30.346 bonds (distance) P-C4' energy: -27.506 flat angles C4'-P-C4' energy: -34.656 flat angles P-C4'-P energy: -25.669 tors. eta vs tors. theta energy: -51.216 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -606.803437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.803437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.127334 (E_RNA) where: Base-Base interactions energy: -436.482 where: short stacking energy: -168.300 Base-Backbone interact. energy: -0.003 local terms energy: -170.642652 where: bonds (distance) C4'-P energy: -28.642 bonds (distance) P-C4' energy: -33.211 flat angles C4'-P-C4' energy: -33.707 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -50.322 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -598.162183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.162183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.373789 (E_RNA) where: Base-Base interactions energy: -444.935 where: short stacking energy: -171.312 Base-Backbone interact. energy: -0.001 local terms energy: -153.438028 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -17.656 flat angles C4'-P-C4' energy: -32.176 flat angles P-C4'-P energy: -26.034 tors. eta vs tors. theta energy: -50.075 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -583.568841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.568841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.099262 (E_RNA) where: Base-Base interactions energy: -427.120 where: short stacking energy: -159.427 Base-Backbone interact. energy: -0.009 local terms energy: -156.969919 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -28.301 flat angles C4'-P-C4' energy: -32.168 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -47.952 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -583.516641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.516641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.786745 (E_RNA) where: Base-Base interactions energy: -428.827 where: short stacking energy: -166.317 Base-Backbone interact. energy: -0.013 local terms energy: -155.675903 where: bonds (distance) C4'-P energy: -28.963 bonds (distance) P-C4' energy: -29.596 flat angles C4'-P-C4' energy: -29.503 flat angles P-C4'-P energy: -20.176 tors. eta vs tors. theta energy: -47.438 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.729 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -573.355594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.355594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.026074 (E_RNA) where: Base-Base interactions energy: -416.053 where: short stacking energy: -159.179 Base-Backbone interact. energy: -0.001 local terms energy: -157.971903 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -22.094 flat angles C4'-P-C4' energy: -32.407 flat angles P-C4'-P energy: -26.407 tors. eta vs tors. theta energy: -49.342 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -575.025264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.025264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.442959 (E_RNA) where: Base-Base interactions energy: -422.452 where: short stacking energy: -163.714 Base-Backbone interact. energy: -0.000 local terms energy: -152.990288 where: bonds (distance) C4'-P energy: -27.902 bonds (distance) P-C4' energy: -21.362 flat angles C4'-P-C4' energy: -34.184 flat angles P-C4'-P energy: -18.964 tors. eta vs tors. theta energy: -50.578 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -496.514509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.514509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.777228 (E_RNA) where: Base-Base interactions energy: -365.646 where: short stacking energy: -138.349 Base-Backbone interact. energy: 0.320 local terms energy: -134.855270 where: bonds (distance) C4'-P energy: -25.553 bonds (distance) P-C4' energy: -24.710 flat angles C4'-P-C4' energy: -25.508 flat angles P-C4'-P energy: -23.620 tors. eta vs tors. theta energy: -35.464 Dist. restrs. and SS energy: 3.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -490.739079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.739079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.396028 (E_RNA) where: Base-Base interactions energy: -368.776 where: short stacking energy: -136.964 Base-Backbone interact. energy: 0.250 local terms energy: -122.870721 where: bonds (distance) C4'-P energy: -18.398 bonds (distance) P-C4' energy: -24.816 flat angles C4'-P-C4' energy: -28.286 flat angles P-C4'-P energy: -17.097 tors. eta vs tors. theta energy: -34.274 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -466.442891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.442891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.091478 (E_RNA) where: Base-Base interactions energy: -346.268 where: short stacking energy: -134.303 Base-Backbone interact. energy: 1.748 local terms energy: -131.570715 where: bonds (distance) C4'-P energy: -21.924 bonds (distance) P-C4' energy: -22.263 flat angles C4'-P-C4' energy: -32.810 flat angles P-C4'-P energy: -15.859 tors. eta vs tors. theta energy: -38.714 Dist. restrs. and SS energy: 9.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -610.366639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.366639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.844152 (E_RNA) where: Base-Base interactions energy: -437.803 where: short stacking energy: -169.663 Base-Backbone interact. energy: -0.043 local terms energy: -172.997834 where: bonds (distance) C4'-P energy: -28.994 bonds (distance) P-C4' energy: -32.312 flat angles C4'-P-C4' energy: -36.692 flat angles P-C4'-P energy: -21.618 tors. eta vs tors. theta energy: -53.383 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -609.252455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.252455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.382855 (E_RNA) where: Base-Base interactions energy: -439.787 where: short stacking energy: -167.205 Base-Backbone interact. energy: -0.238 local terms energy: -169.356918 where: bonds (distance) C4'-P energy: -27.542 bonds (distance) P-C4' energy: -32.401 flat angles C4'-P-C4' energy: -32.481 flat angles P-C4'-P energy: -25.100 tors. eta vs tors. theta energy: -51.834 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -588.273104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.273104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.373067 (E_RNA) where: Base-Base interactions energy: -430.436 where: short stacking energy: -164.107 Base-Backbone interact. energy: -0.004 local terms energy: -157.933255 where: bonds (distance) C4'-P energy: -27.829 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -26.598 flat angles P-C4'-P energy: -23.714 tors. eta vs tors. theta energy: -51.587 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -580.272700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.272700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.558218 (E_RNA) where: Base-Base interactions energy: -435.976 where: short stacking energy: -166.196 Base-Backbone interact. energy: -0.012 local terms energy: -144.569886 where: bonds (distance) C4'-P energy: -24.216 bonds (distance) P-C4' energy: -20.857 flat angles C4'-P-C4' energy: -28.306 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: -47.265 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -584.991994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.991994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.238748 (E_RNA) where: Base-Base interactions energy: -426.673 where: short stacking energy: -167.089 Base-Backbone interact. energy: -0.001 local terms energy: -158.564703 where: bonds (distance) C4'-P energy: -22.813 bonds (distance) P-C4' energy: -23.769 flat angles C4'-P-C4' energy: -35.244 flat angles P-C4'-P energy: -26.361 tors. eta vs tors. theta energy: -50.377 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -573.779445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.779445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.930124 (E_RNA) where: Base-Base interactions energy: -422.558 where: short stacking energy: -156.627 Base-Backbone interact. energy: -0.123 local terms energy: -151.248829 where: bonds (distance) C4'-P energy: -25.679 bonds (distance) P-C4' energy: -24.838 flat angles C4'-P-C4' energy: -29.014 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -48.274 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -570.787237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.787237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.094603 (E_RNA) where: Base-Base interactions energy: -420.070 where: short stacking energy: -162.902 Base-Backbone interact. energy: -0.002 local terms energy: -151.022699 where: bonds (distance) C4'-P energy: -28.564 bonds (distance) P-C4' energy: -26.064 flat angles C4'-P-C4' energy: -27.622 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -47.112 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -500.027840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.027840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.782099 (E_RNA) where: Base-Base interactions energy: -373.683 where: short stacking energy: -136.822 Base-Backbone interact. energy: -0.119 local terms energy: -127.675415 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -17.904 flat angles C4'-P-C4' energy: -26.328 flat angles P-C4'-P energy: -19.320 tors. eta vs tors. theta energy: -39.652 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.695 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -468.764083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.764083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.337788 (E_RNA) where: Base-Base interactions energy: -341.895 where: short stacking energy: -128.810 Base-Backbone interact. energy: -0.112 local terms energy: -135.331063 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -24.784 flat angles C4'-P-C4' energy: -32.467 flat angles P-C4'-P energy: -17.236 tors. eta vs tors. theta energy: -36.807 Dist. restrs. and SS energy: 8.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -480.257971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.257971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.744487 (E_RNA) where: Base-Base interactions energy: -362.830 where: short stacking energy: -126.998 Base-Backbone interact. energy: 0.395 local terms energy: -122.310432 where: bonds (distance) C4'-P energy: -15.319 bonds (distance) P-C4' energy: -23.359 flat angles C4'-P-C4' energy: -25.432 flat angles P-C4'-P energy: -20.944 tors. eta vs tors. theta energy: -37.257 Dist. restrs. and SS energy: 4.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -612.929065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.929065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.198198 (E_RNA) where: Base-Base interactions energy: -439.806 where: short stacking energy: -172.039 Base-Backbone interact. energy: -0.001 local terms energy: -173.391658 where: bonds (distance) C4'-P energy: -31.311 bonds (distance) P-C4' energy: -27.674 flat angles C4'-P-C4' energy: -34.237 flat angles P-C4'-P energy: -28.496 tors. eta vs tors. theta energy: -51.673 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -602.324910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.324910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.618527 (E_RNA) where: Base-Base interactions energy: -439.810 where: short stacking energy: -173.756 Base-Backbone interact. energy: -0.001 local terms energy: -162.807849 where: bonds (distance) C4'-P energy: -25.396 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -32.880 flat angles P-C4'-P energy: -26.671 tors. eta vs tors. theta energy: -51.693 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -590.920023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.920023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.243261 (E_RNA) where: Base-Base interactions energy: -440.092 where: short stacking energy: -168.367 Base-Backbone interact. energy: -0.673 local terms energy: -150.477784 where: bonds (distance) C4'-P energy: -19.384 bonds (distance) P-C4' energy: -25.806 flat angles C4'-P-C4' energy: -34.531 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -49.570 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -592.441778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.441778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.646285 (E_RNA) where: Base-Base interactions energy: -434.316 where: short stacking energy: -169.463 Base-Backbone interact. energy: -0.001 local terms energy: -158.328938 where: bonds (distance) C4'-P energy: -28.961 bonds (distance) P-C4' energy: -20.633 flat angles C4'-P-C4' energy: -33.848 flat angles P-C4'-P energy: -26.181 tors. eta vs tors. theta energy: -48.705 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -576.031076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.031076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.337239 (E_RNA) where: Base-Base interactions energy: -427.748 where: short stacking energy: -169.149 Base-Backbone interact. energy: -0.001 local terms energy: -148.587832 where: bonds (distance) C4'-P energy: -19.057 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -50.652 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -575.114664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.114664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.212924 (E_RNA) where: Base-Base interactions energy: -419.553 where: short stacking energy: -164.089 Base-Backbone interact. energy: 2.648 local terms energy: -158.308455 where: bonds (distance) C4'-P energy: -30.627 bonds (distance) P-C4' energy: -30.654 flat angles C4'-P-C4' energy: -27.560 flat angles P-C4'-P energy: -20.296 tors. eta vs tors. theta energy: -49.170 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -561.453429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.453429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.501102 (E_RNA) where: Base-Base interactions energy: -420.974 where: short stacking energy: -157.573 Base-Backbone interact. energy: -0.157 local terms energy: -140.369738 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -24.663 flat angles C4'-P-C4' energy: -22.140 flat angles P-C4'-P energy: -23.537 tors. eta vs tors. theta energy: -49.690 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -504.317457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.317457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.220122 (E_RNA) where: Base-Base interactions energy: -377.750 where: short stacking energy: -141.391 Base-Backbone interact. energy: 0.433 local terms energy: -127.902933 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -22.013 flat angles C4'-P-C4' energy: -26.161 flat angles P-C4'-P energy: -17.628 tors. eta vs tors. theta energy: -36.971 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -457.953181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.953181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.442773 (E_RNA) where: Base-Base interactions energy: -342.191 where: short stacking energy: -126.787 Base-Backbone interact. energy: -0.195 local terms energy: -122.056479 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -21.549 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -11.296 tors. eta vs tors. theta energy: -35.418 Dist. restrs. and SS energy: 6.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -489.816662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.816662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.941054 (E_RNA) where: Base-Base interactions energy: -355.266 where: short stacking energy: -130.366 Base-Backbone interact. energy: 0.938 local terms energy: -136.612809 where: bonds (distance) C4'-P energy: -16.878 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -31.498 flat angles P-C4'-P energy: -21.255 tors. eta vs tors. theta energy: -40.186 Dist. restrs. and SS energy: 1.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -607.174550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.174550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.232657 (E_RNA) where: Base-Base interactions energy: -440.215 where: short stacking energy: -170.437 Base-Backbone interact. energy: -0.014 local terms energy: -167.003830 where: bonds (distance) C4'-P energy: -26.141 bonds (distance) P-C4' energy: -28.426 flat angles C4'-P-C4' energy: -35.732 flat angles P-C4'-P energy: -25.640 tors. eta vs tors. theta energy: -51.065 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -606.776689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.776689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.909126 (E_RNA) where: Base-Base interactions energy: -445.970 where: short stacking energy: -171.693 Base-Backbone interact. energy: -0.002 local terms energy: -160.937370 where: bonds (distance) C4'-P energy: -24.938 bonds (distance) P-C4' energy: -23.441 flat angles C4'-P-C4' energy: -34.033 flat angles P-C4'-P energy: -27.229 tors. eta vs tors. theta energy: -51.298 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -599.911774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.911774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.076719 (E_RNA) where: Base-Base interactions energy: -435.880 where: short stacking energy: -165.207 Base-Backbone interact. energy: -0.239 local terms energy: -163.957661 where: bonds (distance) C4'-P energy: -29.007 bonds (distance) P-C4' energy: -26.728 flat angles C4'-P-C4' energy: -32.659 flat angles P-C4'-P energy: -27.216 tors. eta vs tors. theta energy: -48.347 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -583.822308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.822308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.105917 (E_RNA) where: Base-Base interactions energy: -440.025 where: short stacking energy: -167.811 Base-Backbone interact. energy: -0.051 local terms energy: -144.029810 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -24.604 flat angles C4'-P-C4' energy: -28.017 flat angles P-C4'-P energy: -19.331 tors. eta vs tors. theta energy: -50.833 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -581.745181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.745181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.101030 (E_RNA) where: Base-Base interactions energy: -428.346 where: short stacking energy: -167.673 Base-Backbone interact. energy: -0.002 local terms energy: -153.752386 where: bonds (distance) C4'-P energy: -22.505 bonds (distance) P-C4' energy: -30.892 flat angles C4'-P-C4' energy: -26.324 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -49.638 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -578.030531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.030531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.689476 (E_RNA) where: Base-Base interactions energy: -428.766 where: short stacking energy: -175.694 Base-Backbone interact. energy: -0.003 local terms energy: -149.920704 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -28.151 flat angles C4'-P-C4' energy: -28.455 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -50.689 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -565.449241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.449241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.941281 (E_RNA) where: Base-Base interactions energy: -432.126 where: short stacking energy: -168.219 Base-Backbone interact. energy: -0.001 local terms energy: -133.814682 where: bonds (distance) C4'-P energy: -23.716 bonds (distance) P-C4' energy: -12.000 flat angles C4'-P-C4' energy: -27.129 flat angles P-C4'-P energy: -23.563 tors. eta vs tors. theta energy: -47.406 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -503.448846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.448846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.255503 (E_RNA) where: Base-Base interactions energy: -375.465 where: short stacking energy: -133.169 Base-Backbone interact. energy: 0.033 local terms energy: -129.823042 where: bonds (distance) C4'-P energy: -21.745 bonds (distance) P-C4' energy: -22.697 flat angles C4'-P-C4' energy: -28.843 flat angles P-C4'-P energy: -19.967 tors. eta vs tors. theta energy: -36.571 Dist. restrs. and SS energy: 1.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -492.020566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.020566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.732175 (E_RNA) where: Base-Base interactions energy: -357.133 where: short stacking energy: -133.125 Base-Backbone interact. energy: -0.322 local terms energy: -135.276765 where: bonds (distance) C4'-P energy: -20.258 bonds (distance) P-C4' energy: -24.991 flat angles C4'-P-C4' energy: -30.046 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: -37.050 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -470.110462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.110462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.165189 (E_RNA) where: Base-Base interactions energy: -352.750 where: short stacking energy: -140.174 Base-Backbone interact. energy: 0.404 local terms energy: -123.819049 where: bonds (distance) C4'-P energy: -21.105 bonds (distance) P-C4' energy: -17.669 flat angles C4'-P-C4' energy: -20.597 flat angles P-C4'-P energy: -24.053 tors. eta vs tors. theta energy: -40.395 Dist. restrs. and SS energy: 6.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -611.677861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.677861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.777188 (E_RNA) where: Base-Base interactions energy: -444.319 where: short stacking energy: -170.731 Base-Backbone interact. energy: -0.009 local terms energy: -167.448453 where: bonds (distance) C4'-P energy: -30.297 bonds (distance) P-C4' energy: -27.074 flat angles C4'-P-C4' energy: -34.099 flat angles P-C4'-P energy: -24.648 tors. eta vs tors. theta energy: -51.330 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -606.466326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.466326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.774943 (E_RNA) where: Base-Base interactions energy: -442.875 where: short stacking energy: -170.981 Base-Backbone interact. energy: -0.001 local terms energy: -163.898950 where: bonds (distance) C4'-P energy: -31.345 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -32.965 flat angles P-C4'-P energy: -25.292 tors. eta vs tors. theta energy: -50.009 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -597.337954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.337954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.367619 (E_RNA) where: Base-Base interactions energy: -429.313 where: short stacking energy: -168.329 Base-Backbone interact. energy: -0.297 local terms energy: -167.757483 where: bonds (distance) C4'-P energy: -30.069 bonds (distance) P-C4' energy: -31.431 flat angles C4'-P-C4' energy: -35.254 flat angles P-C4'-P energy: -22.496 tors. eta vs tors. theta energy: -48.507 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -588.009895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.009895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.446288 (E_RNA) where: Base-Base interactions energy: -434.732 where: short stacking energy: -166.131 Base-Backbone interact. energy: 2.694 local terms energy: -156.407983 where: bonds (distance) C4'-P energy: -25.641 bonds (distance) P-C4' energy: -27.118 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -50.065 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -581.101649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.101649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.355524 (E_RNA) where: Base-Base interactions energy: -436.307 where: short stacking energy: -166.005 Base-Backbone interact. energy: -0.169 local terms energy: -145.060252 where: bonds (distance) C4'-P energy: -30.396 bonds (distance) P-C4' energy: -23.834 flat angles C4'-P-C4' energy: -27.208 flat angles P-C4'-P energy: -16.436 tors. eta vs tors. theta energy: -47.186 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -578.121038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.121038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.650949 (E_RNA) where: Base-Base interactions energy: -426.674 where: short stacking energy: -164.931 Base-Backbone interact. energy: -0.001 local terms energy: -153.084129 where: bonds (distance) C4'-P energy: -26.296 bonds (distance) P-C4' energy: -22.490 flat angles C4'-P-C4' energy: -33.174 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -47.607 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.108 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -578.924627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.924627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.190557 (E_RNA) where: Base-Base interactions energy: -433.889 where: short stacking energy: -163.936 Base-Backbone interact. energy: -0.000 local terms energy: -145.301046 where: bonds (distance) C4'-P energy: -22.669 bonds (distance) P-C4' energy: -16.094 flat angles C4'-P-C4' energy: -33.482 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: -50.662 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -500.172965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.172965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.334447 (E_RNA) where: Base-Base interactions energy: -375.377 where: short stacking energy: -141.168 Base-Backbone interact. energy: 0.324 local terms energy: -126.281133 where: bonds (distance) C4'-P energy: -24.618 bonds (distance) P-C4' energy: -25.245 flat angles C4'-P-C4' energy: -25.933 flat angles P-C4'-P energy: -12.535 tors. eta vs tors. theta energy: -37.950 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -509.972990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.972990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.048263 (E_RNA) where: Base-Base interactions energy: -382.506 where: short stacking energy: -139.668 Base-Backbone interact. energy: -0.379 local terms energy: -128.163986 where: bonds (distance) C4'-P energy: -19.831 bonds (distance) P-C4' energy: -21.805 flat angles C4'-P-C4' energy: -27.309 flat angles P-C4'-P energy: -21.024 tors. eta vs tors. theta energy: -38.195 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -460.551395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.551395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.640887 (E_RNA) where: Base-Base interactions energy: -343.404 where: short stacking energy: -133.337 Base-Backbone interact. energy: -0.226 local terms energy: -121.011146 where: bonds (distance) C4'-P energy: -20.840 bonds (distance) P-C4' energy: -17.041 flat angles C4'-P-C4' energy: -26.616 flat angles P-C4'-P energy: -15.676 tors. eta vs tors. theta energy: -40.838 Dist. restrs. and SS energy: 4.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -612.631573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.631573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.859915 (E_RNA) where: Base-Base interactions energy: -444.695 where: short stacking energy: -173.991 Base-Backbone interact. energy: -0.001 local terms energy: -168.163505 where: bonds (distance) C4'-P energy: -27.736 bonds (distance) P-C4' energy: -28.269 flat angles C4'-P-C4' energy: -36.531 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -51.653 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -605.861678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.861678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.957432 (E_RNA) where: Base-Base interactions energy: -440.893 where: short stacking energy: -173.692 Base-Backbone interact. energy: -0.158 local terms energy: -164.907035 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -30.662 flat angles C4'-P-C4' energy: -35.126 flat angles P-C4'-P energy: -23.946 tors. eta vs tors. theta energy: -50.516 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -597.648767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.648767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.055886 (E_RNA) where: Base-Base interactions energy: -436.480 where: short stacking energy: -170.150 Base-Backbone interact. energy: -0.122 local terms energy: -161.453899 where: bonds (distance) C4'-P energy: -30.156 bonds (distance) P-C4' energy: -23.912 flat angles C4'-P-C4' energy: -33.999 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: -49.095 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -586.173873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.173873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.347236 (E_RNA) where: Base-Base interactions energy: -434.826 where: short stacking energy: -167.259 Base-Backbone interact. energy: -0.002 local terms energy: -151.518988 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -28.010 flat angles C4'-P-C4' energy: -28.271 flat angles P-C4'-P energy: -23.830 tors. eta vs tors. theta energy: -48.303 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -584.292292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.292292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.866520 (E_RNA) where: Base-Base interactions energy: -430.568 where: short stacking energy: -163.176 Base-Backbone interact. energy: -0.001 local terms energy: -154.297399 where: bonds (distance) C4'-P energy: -19.390 bonds (distance) P-C4' energy: -28.265 flat angles C4'-P-C4' energy: -32.705 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -50.179 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -568.507328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.507328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.739626 (E_RNA) where: Base-Base interactions energy: -428.018 where: short stacking energy: -163.379 Base-Backbone interact. energy: -0.279 local terms energy: -140.442138 where: bonds (distance) C4'-P energy: -21.563 bonds (distance) P-C4' energy: -18.311 flat angles C4'-P-C4' energy: -29.320 flat angles P-C4'-P energy: -25.510 tors. eta vs tors. theta energy: -45.738 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -569.141734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.141734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.535893 (E_RNA) where: Base-Base interactions energy: -419.434 where: short stacking energy: -161.857 Base-Backbone interact. energy: -0.183 local terms energy: -149.918209 where: bonds (distance) C4'-P energy: -23.814 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -26.440 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -48.714 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -509.769405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.769405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.680764 (E_RNA) where: Base-Base interactions energy: -387.463 where: short stacking energy: -139.775 Base-Backbone interact. energy: 1.111 local terms energy: -125.328361 where: bonds (distance) C4'-P energy: -23.463 bonds (distance) P-C4' energy: -18.498 flat angles C4'-P-C4' energy: -28.536 flat angles P-C4'-P energy: -16.156 tors. eta vs tors. theta energy: -38.675 Dist. restrs. and SS energy: 1.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -479.501386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.501386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.613697 (E_RNA) where: Base-Base interactions energy: -356.861 where: short stacking energy: -130.735 Base-Backbone interact. energy: -1.030 local terms energy: -124.723067 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -18.388 flat angles C4'-P-C4' energy: -21.460 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -38.465 Dist. restrs. and SS energy: 3.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -465.535773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.535773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.917520 (E_RNA) where: Base-Base interactions energy: -343.416 where: short stacking energy: -127.014 Base-Backbone interact. energy: 0.559 local terms energy: -126.060235 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -24.341 flat angles C4'-P-C4' energy: -23.916 flat angles P-C4'-P energy: -15.962 tors. eta vs tors. theta energy: -33.590 Dist. restrs. and SS energy: 3.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -610.363493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.363493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.768957 (E_RNA) where: Base-Base interactions energy: -442.311 where: short stacking energy: -170.818 Base-Backbone interact. energy: -0.041 local terms energy: -168.416653 where: bonds (distance) C4'-P energy: -28.990 bonds (distance) P-C4' energy: -30.265 flat angles C4'-P-C4' energy: -33.289 flat angles P-C4'-P energy: -25.481 tors. eta vs tors. theta energy: -50.393 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -606.833711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.833711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.893283 (E_RNA) where: Base-Base interactions energy: -439.226 where: short stacking energy: -167.402 Base-Backbone interact. energy: -0.000 local terms energy: -167.666524 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -31.686 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -26.775 tors. eta vs tors. theta energy: -50.643 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -592.124882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.124882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.349534 (E_RNA) where: Base-Base interactions energy: -428.708 where: short stacking energy: -166.393 Base-Backbone interact. energy: -0.003 local terms energy: -163.638988 where: bonds (distance) C4'-P energy: -29.477 bonds (distance) P-C4' energy: -28.171 flat angles C4'-P-C4' energy: -32.876 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -51.214 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -587.385313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.385313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.603879 (E_RNA) where: Base-Base interactions energy: -435.936 where: short stacking energy: -164.931 Base-Backbone interact. energy: -0.000 local terms energy: -151.667877 where: bonds (distance) C4'-P energy: -19.747 bonds (distance) P-C4' energy: -25.849 flat angles C4'-P-C4' energy: -30.585 flat angles P-C4'-P energy: -25.798 tors. eta vs tors. theta energy: -49.689 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -582.286473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.286473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.465168 (E_RNA) where: Base-Base interactions energy: -429.211 where: short stacking energy: -168.346 Base-Backbone interact. energy: -0.001 local terms energy: -153.253230 where: bonds (distance) C4'-P energy: -26.644 bonds (distance) P-C4' energy: -31.570 flat angles C4'-P-C4' energy: -28.360 flat angles P-C4'-P energy: -18.848 tors. eta vs tors. theta energy: -47.831 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -581.079606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.079606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.569356 (E_RNA) where: Base-Base interactions energy: -426.713 where: short stacking energy: -166.257 Base-Backbone interact. energy: -0.001 local terms energy: -154.854945 where: bonds (distance) C4'-P energy: -24.407 bonds (distance) P-C4' energy: -28.308 flat angles C4'-P-C4' energy: -30.751 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -49.550 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -566.684322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.684322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.384848 (E_RNA) where: Base-Base interactions energy: -424.878 where: short stacking energy: -160.326 Base-Backbone interact. energy: -0.034 local terms energy: -142.473202 where: bonds (distance) C4'-P energy: -19.111 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -29.038 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -46.410 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -507.976758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.976758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.744287 (E_RNA) where: Base-Base interactions energy: -369.182 where: short stacking energy: -135.665 Base-Backbone interact. energy: -0.208 local terms energy: -140.354206 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -20.034 flat angles C4'-P-C4' energy: -31.288 flat angles P-C4'-P energy: -24.584 tors. eta vs tors. theta energy: -39.195 Dist. restrs. and SS energy: 1.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -515.772795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.772795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.449312 (E_RNA) where: Base-Base interactions energy: -391.248 where: short stacking energy: -145.824 Base-Backbone interact. energy: -0.378 local terms energy: -124.822958 where: bonds (distance) C4'-P energy: -22.149 bonds (distance) P-C4' energy: -17.371 flat angles C4'-P-C4' energy: -28.085 flat angles P-C4'-P energy: -17.580 tors. eta vs tors. theta energy: -39.638 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -475.720777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.720777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.010475 (E_RNA) where: Base-Base interactions energy: -358.187 where: short stacking energy: -136.303 Base-Backbone interact. energy: 0.767 local terms energy: -121.590277 where: bonds (distance) C4'-P energy: -22.803 bonds (distance) P-C4' energy: -28.687 flat angles C4'-P-C4' energy: -17.322 flat angles P-C4'-P energy: -15.084 tors. eta vs tors. theta energy: -37.694 Dist. restrs. and SS energy: 3.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -613.947184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.947184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.032588 (E_RNA) where: Base-Base interactions energy: -448.349 where: short stacking energy: -177.057 Base-Backbone interact. energy: -0.001 local terms energy: -165.683153 where: bonds (distance) C4'-P energy: -29.350 bonds (distance) P-C4' energy: -25.929 flat angles C4'-P-C4' energy: -33.120 flat angles P-C4'-P energy: -25.472 tors. eta vs tors. theta energy: -51.813 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -611.314429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.314429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.353210 (E_RNA) where: Base-Base interactions energy: -446.088 where: short stacking energy: -174.578 Base-Backbone interact. energy: -0.001 local terms energy: -165.263660 where: bonds (distance) C4'-P energy: -34.295 bonds (distance) P-C4' energy: -26.491 flat angles C4'-P-C4' energy: -30.070 flat angles P-C4'-P energy: -24.266 tors. eta vs tors. theta energy: -50.142 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -595.704678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.704678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.100791 (E_RNA) where: Base-Base interactions energy: -443.279 where: short stacking energy: -173.770 Base-Backbone interact. energy: -0.125 local terms energy: -152.696550 where: bonds (distance) C4'-P energy: -25.906 bonds (distance) P-C4' energy: -24.416 flat angles C4'-P-C4' energy: -27.240 flat angles P-C4'-P energy: -24.127 tors. eta vs tors. theta energy: -51.008 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -587.643613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.643613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.801176 (E_RNA) where: Base-Base interactions energy: -428.791 where: short stacking energy: -168.899 Base-Backbone interact. energy: -0.002 local terms energy: -159.007770 where: bonds (distance) C4'-P energy: -23.537 bonds (distance) P-C4' energy: -25.412 flat angles C4'-P-C4' energy: -34.566 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: -51.637 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -585.082210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.082210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.342858 (E_RNA) where: Base-Base interactions energy: -431.378 where: short stacking energy: -165.167 Base-Backbone interact. energy: -0.001 local terms energy: -153.964445 where: bonds (distance) C4'-P energy: -21.614 bonds (distance) P-C4' energy: -29.018 flat angles C4'-P-C4' energy: -31.552 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -50.427 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -578.797532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.797532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.277099 (E_RNA) where: Base-Base interactions energy: -431.801 where: short stacking energy: -168.840 Base-Backbone interact. energy: -0.010 local terms energy: -147.466523 where: bonds (distance) C4'-P energy: -21.603 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -33.035 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -45.526 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -553.144755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.144755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.386839 (E_RNA) where: Base-Base interactions energy: -412.827 where: short stacking energy: -156.927 Base-Backbone interact. energy: 0.021 local terms energy: -140.580350 where: bonds (distance) C4'-P energy: -21.026 bonds (distance) P-C4' energy: -24.104 flat angles C4'-P-C4' energy: -26.198 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -48.918 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -519.817117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.817117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.154436 (E_RNA) where: Base-Base interactions energy: -392.520 where: short stacking energy: -146.096 Base-Backbone interact. energy: -0.928 local terms energy: -126.706129 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -18.747 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -18.142 tors. eta vs tors. theta energy: -36.158 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -525.520896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.520896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.694269 (E_RNA) where: Base-Base interactions energy: -394.023 where: short stacking energy: -144.540 Base-Backbone interact. energy: 0.790 local terms energy: -132.461486 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -20.756 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -18.575 tors. eta vs tors. theta energy: -37.730 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -453.790753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.790753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.999278 (E_RNA) where: Base-Base interactions energy: -328.111 where: short stacking energy: -124.236 Base-Backbone interact. energy: -0.194 local terms energy: -131.695076 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -30.034 flat angles C4'-P-C4' energy: -27.746 flat angles P-C4'-P energy: -17.560 tors. eta vs tors. theta energy: -32.546 Dist. restrs. and SS energy: 6.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -605.024892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.024892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.150844 (E_RNA) where: Base-Base interactions energy: -440.056 where: short stacking energy: -170.175 Base-Backbone interact. energy: -0.004 local terms energy: -165.091166 where: bonds (distance) C4'-P energy: -26.598 bonds (distance) P-C4' energy: -32.097 flat angles C4'-P-C4' energy: -31.487 flat angles P-C4'-P energy: -24.536 tors. eta vs tors. theta energy: -50.373 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -603.800893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.800893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.040964 (E_RNA) where: Base-Base interactions energy: -441.562 where: short stacking energy: -170.377 Base-Backbone interact. energy: -0.001 local terms energy: -162.478503 where: bonds (distance) C4'-P energy: -28.449 bonds (distance) P-C4' energy: -26.556 flat angles C4'-P-C4' energy: -33.572 flat angles P-C4'-P energy: -21.443 tors. eta vs tors. theta energy: -52.459 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -606.437435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.437435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.562225 (E_RNA) where: Base-Base interactions energy: -444.794 where: short stacking energy: -172.426 Base-Backbone interact. energy: -0.001 local terms energy: -161.767111 where: bonds (distance) C4'-P energy: -28.352 bonds (distance) P-C4' energy: -28.934 flat angles C4'-P-C4' energy: -31.854 flat angles P-C4'-P energy: -21.500 tors. eta vs tors. theta energy: -51.127 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -596.461102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.461102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.661325 (E_RNA) where: Base-Base interactions energy: -432.541 where: short stacking energy: -166.829 Base-Backbone interact. energy: -0.001 local terms energy: -164.119827 where: bonds (distance) C4'-P energy: -27.652 bonds (distance) P-C4' energy: -27.666 flat angles C4'-P-C4' energy: -35.421 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -50.867 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -583.479730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.479730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.122641 (E_RNA) where: Base-Base interactions energy: -420.847 where: short stacking energy: -163.759 Base-Backbone interact. energy: -0.011 local terms energy: -163.264767 where: bonds (distance) C4'-P energy: -30.324 bonds (distance) P-C4' energy: -29.409 flat angles C4'-P-C4' energy: -32.253 flat angles P-C4'-P energy: -20.245 tors. eta vs tors. theta energy: -51.034 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -577.747760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.747760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.099891 (E_RNA) where: Base-Base interactions energy: -430.756 where: short stacking energy: -167.077 Base-Backbone interact. energy: -0.297 local terms energy: -147.046557 where: bonds (distance) C4'-P energy: -24.462 bonds (distance) P-C4' energy: -18.419 flat angles C4'-P-C4' energy: -30.067 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -50.936 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -578.419628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.419628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.839586 (E_RNA) where: Base-Base interactions energy: -431.739 where: short stacking energy: -165.783 Base-Backbone interact. energy: -0.004 local terms energy: -147.096684 where: bonds (distance) C4'-P energy: -24.034 bonds (distance) P-C4' energy: -24.398 flat angles C4'-P-C4' energy: -27.916 flat angles P-C4'-P energy: -21.464 tors. eta vs tors. theta energy: -49.285 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -527.536095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.536095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.983711 (E_RNA) where: Base-Base interactions energy: -397.681 where: short stacking energy: -146.296 Base-Backbone interact. energy: 0.494 local terms energy: -130.796428 where: bonds (distance) C4'-P energy: -21.266 bonds (distance) P-C4' energy: -28.216 flat angles C4'-P-C4' energy: -28.157 flat angles P-C4'-P energy: -14.483 tors. eta vs tors. theta energy: -38.675 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -509.436447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.436447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.929342 (E_RNA) where: Base-Base interactions energy: -377.968 where: short stacking energy: -141.613 Base-Backbone interact. energy: -0.561 local terms energy: -133.770409 where: bonds (distance) C4'-P energy: -20.028 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -29.689 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: -38.895 Dist. restrs. and SS energy: 1.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.370 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -445.864314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.864314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.796263 (E_RNA) where: Base-Base interactions energy: -331.918 where: short stacking energy: -120.098 Base-Backbone interact. energy: 0.369 local terms energy: -122.246551 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -24.642 flat angles C4'-P-C4' energy: -23.878 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -33.472 Dist. restrs. and SS energy: 7.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -605.374958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.374958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.439914 (E_RNA) where: Base-Base interactions energy: -441.929 where: short stacking energy: -173.113 Base-Backbone interact. energy: -0.148 local terms energy: -163.362604 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -28.974 flat angles C4'-P-C4' energy: -32.460 flat angles P-C4'-P energy: -26.532 tors. eta vs tors. theta energy: -52.089 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -605.657871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.657871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.093566 (E_RNA) where: Base-Base interactions energy: -448.126 where: short stacking energy: -173.189 Base-Backbone interact. energy: -0.047 local terms energy: -157.920240 where: bonds (distance) C4'-P energy: -27.128 bonds (distance) P-C4' energy: -27.672 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -25.364 tors. eta vs tors. theta energy: -48.842 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -605.776016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.776016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.497478 (E_RNA) where: Base-Base interactions energy: -443.054 where: short stacking energy: -173.581 Base-Backbone interact. energy: -0.001 local terms energy: -163.442975 where: bonds (distance) C4'-P energy: -22.271 bonds (distance) P-C4' energy: -33.685 flat angles C4'-P-C4' energy: -33.253 flat angles P-C4'-P energy: -23.354 tors. eta vs tors. theta energy: -50.879 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -591.963726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.963726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.423852 (E_RNA) where: Base-Base interactions energy: -430.183 where: short stacking energy: -165.617 Base-Backbone interact. energy: -0.001 local terms energy: -162.239093 where: bonds (distance) C4'-P energy: -27.564 bonds (distance) P-C4' energy: -29.423 flat angles C4'-P-C4' energy: -32.869 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -49.044 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -581.307332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.307332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.597427 (E_RNA) where: Base-Base interactions energy: -426.337 where: short stacking energy: -164.390 Base-Backbone interact. energy: -0.291 local terms energy: -154.969473 where: bonds (distance) C4'-P energy: -20.423 bonds (distance) P-C4' energy: -27.827 flat angles C4'-P-C4' energy: -30.869 flat angles P-C4'-P energy: -25.700 tors. eta vs tors. theta energy: -50.150 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -575.792058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.792058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.134192 (E_RNA) where: Base-Base interactions energy: -428.811 where: short stacking energy: -163.501 Base-Backbone interact. energy: -0.002 local terms energy: -147.321331 where: bonds (distance) C4'-P energy: -23.317 bonds (distance) P-C4' energy: -19.135 flat angles C4'-P-C4' energy: -33.157 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -48.463 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -537.036730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.036730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.928680 (E_RNA) where: Base-Base interactions energy: -386.592 where: short stacking energy: -142.099 Base-Backbone interact. energy: 0.692 local terms energy: -152.027905 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -32.754 flat angles C4'-P-C4' energy: -29.639 flat angles P-C4'-P energy: -23.350 tors. eta vs tors. theta energy: -39.703 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -565.217829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.217829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.438976 (E_RNA) where: Base-Base interactions energy: -414.745 where: short stacking energy: -159.339 Base-Backbone interact. energy: -0.300 local terms energy: -150.393889 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -29.000 flat angles C4'-P-C4' energy: -30.946 flat angles P-C4'-P energy: -19.647 tors. eta vs tors. theta energy: -47.735 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -498.258375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.258375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.207577 (E_RNA) where: Base-Base interactions energy: -365.741 where: short stacking energy: -140.349 Base-Backbone interact. energy: -2.576 local terms energy: -131.890758 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -24.319 flat angles C4'-P-C4' energy: -26.812 flat angles P-C4'-P energy: -19.097 tors. eta vs tors. theta energy: -37.611 Dist. restrs. and SS energy: 1.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -461.252803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.252803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.221866 (E_RNA) where: Base-Base interactions energy: -344.869 where: short stacking energy: -138.537 Base-Backbone interact. energy: 2.216 local terms energy: -121.568610 where: bonds (distance) C4'-P energy: -11.817 bonds (distance) P-C4' energy: -22.706 flat angles C4'-P-C4' energy: -27.464 flat angles P-C4'-P energy: -24.178 tors. eta vs tors. theta energy: -35.402 Dist. restrs. and SS energy: 2.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -606.266923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.266923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.446704 (E_RNA) where: Base-Base interactions energy: -443.547 where: short stacking energy: -171.000 Base-Backbone interact. energy: -0.001 local terms energy: -162.898923 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -21.942 flat angles C4'-P-C4' energy: -32.453 flat angles P-C4'-P energy: -29.101 tors. eta vs tors. theta energy: -52.162 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -603.336353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.336353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.473608 (E_RNA) where: Base-Base interactions energy: -447.051 where: short stacking energy: -173.460 Base-Backbone interact. energy: -0.117 local terms energy: -156.305611 where: bonds (distance) C4'-P energy: -20.059 bonds (distance) P-C4' energy: -29.016 flat angles C4'-P-C4' energy: -32.623 flat angles P-C4'-P energy: -24.115 tors. eta vs tors. theta energy: -50.492 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -599.743033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.743033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.058889 (E_RNA) where: Base-Base interactions energy: -438.563 where: short stacking energy: -170.031 Base-Backbone interact. energy: -0.000 local terms energy: -161.495903 where: bonds (distance) C4'-P energy: -22.367 bonds (distance) P-C4' energy: -27.361 flat angles C4'-P-C4' energy: -34.833 flat angles P-C4'-P energy: -26.847 tors. eta vs tors. theta energy: -50.088 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -586.124947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.124947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.290147 (E_RNA) where: Base-Base interactions energy: -426.846 where: short stacking energy: -162.937 Base-Backbone interact. energy: -0.124 local terms energy: -159.320378 where: bonds (distance) C4'-P energy: -25.290 bonds (distance) P-C4' energy: -28.180 flat angles C4'-P-C4' energy: -30.136 flat angles P-C4'-P energy: -26.776 tors. eta vs tors. theta energy: -48.938 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -598.665514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.665514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.995276 (E_RNA) where: Base-Base interactions energy: -437.608 where: short stacking energy: -171.125 Base-Backbone interact. energy: -0.001 local terms energy: -161.386537 where: bonds (distance) C4'-P energy: -24.016 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -34.593 flat angles P-C4'-P energy: -27.504 tors. eta vs tors. theta energy: -49.621 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -579.390905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.390905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.901253 (E_RNA) where: Base-Base interactions energy: -422.321 where: short stacking energy: -160.106 Base-Backbone interact. energy: -0.045 local terms energy: -157.535575 where: bonds (distance) C4'-P energy: -28.122 bonds (distance) P-C4' energy: -29.410 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -20.224 tors. eta vs tors. theta energy: -47.778 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -531.203421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.203421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.600798 (E_RNA) where: Base-Base interactions energy: -396.720 where: short stacking energy: -140.913 Base-Backbone interact. energy: -0.450 local terms energy: -134.430796 where: bonds (distance) C4'-P energy: -18.834 bonds (distance) P-C4' energy: -31.161 flat angles C4'-P-C4' energy: -26.883 flat angles P-C4'-P energy: -17.284 tors. eta vs tors. theta energy: -40.269 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -570.584124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.584124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.077224 (E_RNA) where: Base-Base interactions energy: -426.011 where: short stacking energy: -163.143 Base-Backbone interact. energy: -0.198 local terms energy: -144.867928 where: bonds (distance) C4'-P energy: -21.160 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -29.777 flat angles P-C4'-P energy: -18.738 tors. eta vs tors. theta energy: -47.607 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -507.929760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.929760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.408522 (E_RNA) where: Base-Base interactions energy: -376.395 where: short stacking energy: -135.578 Base-Backbone interact. energy: 3.538 local terms energy: -137.551517 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -22.823 flat angles C4'-P-C4' energy: -26.612 flat angles P-C4'-P energy: -23.291 tors. eta vs tors. theta energy: -41.548 Dist. restrs. and SS energy: 2.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -473.242476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.242476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.300776 (E_RNA) where: Base-Base interactions energy: -334.262 where: short stacking energy: -126.137 Base-Backbone interact. energy: 0.438 local terms energy: -143.476007 where: bonds (distance) C4'-P energy: -31.534 bonds (distance) P-C4' energy: -22.259 flat angles C4'-P-C4' energy: -27.173 flat angles P-C4'-P energy: -23.275 tors. eta vs tors. theta energy: -39.235 Dist. restrs. and SS energy: 4.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -615.386033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.386033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.589431 (E_RNA) where: Base-Base interactions energy: -447.127 where: short stacking energy: -174.660 Base-Backbone interact. energy: -0.007 local terms energy: -168.455269 where: bonds (distance) C4'-P energy: -29.713 bonds (distance) P-C4' energy: -29.489 flat angles C4'-P-C4' energy: -31.757 flat angles P-C4'-P energy: -24.920 tors. eta vs tors. theta energy: -52.576 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -606.360717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.360717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.506619 (E_RNA) where: Base-Base interactions energy: -440.513 where: short stacking energy: -172.175 Base-Backbone interact. energy: -0.004 local terms energy: -165.989545 where: bonds (distance) C4'-P energy: -29.613 bonds (distance) P-C4' energy: -27.896 flat angles C4'-P-C4' energy: -33.239 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: -52.967 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -606.736025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.736025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.094567 (E_RNA) where: Base-Base interactions energy: -441.146 where: short stacking energy: -173.046 Base-Backbone interact. energy: -0.005 local terms energy: -168.121732 where: bonds (distance) C4'-P energy: -26.219 bonds (distance) P-C4' energy: -31.910 flat angles C4'-P-C4' energy: -35.008 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -52.082 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.179 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -588.888610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.888610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.067954 (E_RNA) where: Base-Base interactions energy: -435.556 where: short stacking energy: -163.843 Base-Backbone interact. energy: -0.001 local terms energy: -153.511124 where: bonds (distance) C4'-P energy: -20.915 bonds (distance) P-C4' energy: -26.881 flat angles C4'-P-C4' energy: -31.904 flat angles P-C4'-P energy: -24.513 tors. eta vs tors. theta energy: -49.298 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -582.610452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.610452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.739336 (E_RNA) where: Base-Base interactions energy: -435.647 where: short stacking energy: -167.131 Base-Backbone interact. energy: -0.001 local terms energy: -147.091273 where: bonds (distance) C4'-P energy: -21.099 bonds (distance) P-C4' energy: -28.405 flat angles C4'-P-C4' energy: -25.312 flat angles P-C4'-P energy: -23.999 tors. eta vs tors. theta energy: -48.276 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -576.873662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.873662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.278894 (E_RNA) where: Base-Base interactions energy: -428.824 where: short stacking energy: -166.204 Base-Backbone interact. energy: -0.001 local terms energy: -148.608564 where: bonds (distance) C4'-P energy: -25.400 bonds (distance) P-C4' energy: -18.398 flat angles C4'-P-C4' energy: -34.597 flat angles P-C4'-P energy: -21.368 tors. eta vs tors. theta energy: -48.846 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -559.562689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.562689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.727077 (E_RNA) where: Base-Base interactions energy: -417.100 where: short stacking energy: -159.749 Base-Backbone interact. energy: -0.124 local terms energy: -142.502803 where: bonds (distance) C4'-P energy: -19.736 bonds (distance) P-C4' energy: -31.943 flat angles C4'-P-C4' energy: -23.278 flat angles P-C4'-P energy: -19.324 tors. eta vs tors. theta energy: -48.221 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -536.827778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.827778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.399916 (E_RNA) where: Base-Base interactions energy: -391.634 where: short stacking energy: -143.800 Base-Backbone interact. energy: 2.605 local terms energy: -148.371371 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -32.959 flat angles C4'-P-C4' energy: -29.894 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -39.994 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -485.270962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.270962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.668992 (E_RNA) where: Base-Base interactions energy: -355.412 where: short stacking energy: -127.885 Base-Backbone interact. energy: 1.327 local terms energy: -133.584301 where: bonds (distance) C4'-P energy: -25.314 bonds (distance) P-C4' energy: -28.784 flat angles C4'-P-C4' energy: -25.129 flat angles P-C4'-P energy: -16.777 tors. eta vs tors. theta energy: -37.579 Dist. restrs. and SS energy: 2.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -498.185438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.185438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.422961 (E_RNA) where: Base-Base interactions energy: -364.795 where: short stacking energy: -139.869 Base-Backbone interact. energy: -0.455 local terms energy: -136.172745 where: bonds (distance) C4'-P energy: -24.228 bonds (distance) P-C4' energy: -29.750 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -15.265 tors. eta vs tors. theta energy: -39.028 Dist. restrs. and SS energy: 3.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -608.399975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.399975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.897920 (E_RNA) where: Base-Base interactions energy: -442.988 where: short stacking energy: -179.003 Base-Backbone interact. energy: -0.001 local terms energy: -165.909598 where: bonds (distance) C4'-P energy: -30.719 bonds (distance) P-C4' energy: -30.122 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -23.954 tors. eta vs tors. theta energy: -51.062 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -610.368242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.368242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.568362 (E_RNA) where: Base-Base interactions energy: -443.208 where: short stacking energy: -171.904 Base-Backbone interact. energy: -0.001 local terms energy: -167.359258 where: bonds (distance) C4'-P energy: -31.552 bonds (distance) P-C4' energy: -33.480 flat angles C4'-P-C4' energy: -27.821 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -51.784 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -600.913748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.913748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.958237 (E_RNA) where: Base-Base interactions energy: -436.083 where: short stacking energy: -170.906 Base-Backbone interact. energy: -0.001 local terms energy: -164.874359 where: bonds (distance) C4'-P energy: -28.255 bonds (distance) P-C4' energy: -30.643 flat angles C4'-P-C4' energy: -30.941 flat angles P-C4'-P energy: -25.342 tors. eta vs tors. theta energy: -49.693 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -586.815402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.815402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.938713 (E_RNA) where: Base-Base interactions energy: -428.172 where: short stacking energy: -164.042 Base-Backbone interact. energy: -0.122 local terms energy: -158.644571 where: bonds (distance) C4'-P energy: -28.449 bonds (distance) P-C4' energy: -25.098 flat angles C4'-P-C4' energy: -32.808 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -49.647 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -565.195081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.195081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.625622 (E_RNA) where: Base-Base interactions energy: -428.893 where: short stacking energy: -162.945 Base-Backbone interact. energy: -0.004 local terms energy: -136.728480 where: bonds (distance) C4'-P energy: -19.813 bonds (distance) P-C4' energy: -23.787 flat angles C4'-P-C4' energy: -25.439 flat angles P-C4'-P energy: -20.274 tors. eta vs tors. theta energy: -47.415 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -574.569369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.569369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.844492 (E_RNA) where: Base-Base interactions energy: -420.225 where: short stacking energy: -161.007 Base-Backbone interact. energy: -0.001 local terms energy: -154.618820 where: bonds (distance) C4'-P energy: -19.699 bonds (distance) P-C4' energy: -29.592 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -25.476 tors. eta vs tors. theta energy: -50.045 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -572.727775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.727775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.919741 (E_RNA) where: Base-Base interactions energy: -421.124 where: short stacking energy: -163.938 Base-Backbone interact. energy: -0.042 local terms energy: -151.753572 where: bonds (distance) C4'-P energy: -20.182 bonds (distance) P-C4' energy: -27.694 flat angles C4'-P-C4' energy: -31.363 flat angles P-C4'-P energy: -23.957 tors. eta vs tors. theta energy: -48.557 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -526.467384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.467384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.942955 (E_RNA) where: Base-Base interactions energy: -395.520 where: short stacking energy: -149.131 Base-Backbone interact. energy: -0.578 local terms energy: -130.845042 where: bonds (distance) C4'-P energy: -20.211 bonds (distance) P-C4' energy: -20.552 flat angles C4'-P-C4' energy: -27.009 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -40.136 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -478.279521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.279521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.212587 (E_RNA) where: Base-Base interactions energy: -353.735 where: short stacking energy: -132.855 Base-Backbone interact. energy: -1.821 local terms energy: -124.656628 where: bonds (distance) C4'-P energy: -20.839 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -22.982 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -33.460 Dist. restrs. and SS energy: 1.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -508.333030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.333030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.811404 (E_RNA) where: Base-Base interactions energy: -374.452 where: short stacking energy: -145.372 Base-Backbone interact. energy: -1.069 local terms energy: -137.289856 where: bonds (distance) C4'-P energy: -24.726 bonds (distance) P-C4' energy: -21.596 flat angles C4'-P-C4' energy: -28.475 flat angles P-C4'-P energy: -24.494 tors. eta vs tors. theta energy: -37.999 Dist. restrs. and SS energy: 4.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -605.111961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.111961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.489225 (E_RNA) where: Base-Base interactions energy: -439.516 where: short stacking energy: -175.679 Base-Backbone interact. energy: -0.043 local terms energy: -165.929975 where: bonds (distance) C4'-P energy: -31.592 bonds (distance) P-C4' energy: -31.956 flat angles C4'-P-C4' energy: -25.458 flat angles P-C4'-P energy: -26.951 tors. eta vs tors. theta energy: -49.974 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -608.290767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.290767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.406294 (E_RNA) where: Base-Base interactions energy: -445.081 where: short stacking energy: -173.043 Base-Backbone interact. energy: -0.001 local terms energy: -163.324896 where: bonds (distance) C4'-P energy: -20.502 bonds (distance) P-C4' energy: -28.233 flat angles C4'-P-C4' energy: -35.296 flat angles P-C4'-P energy: -28.071 tors. eta vs tors. theta energy: -51.223 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -597.673683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.673683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.753974 (E_RNA) where: Base-Base interactions energy: -433.318 where: short stacking energy: -165.312 Base-Backbone interact. energy: -0.004 local terms energy: -164.432032 where: bonds (distance) C4'-P energy: -28.553 bonds (distance) P-C4' energy: -31.207 flat angles C4'-P-C4' energy: -31.262 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -49.962 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -602.927519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.927519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.083770 (E_RNA) where: Base-Base interactions energy: -440.928 where: short stacking energy: -170.701 Base-Backbone interact. energy: -0.001 local terms energy: -162.155074 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -27.882 flat angles C4'-P-C4' energy: -33.621 flat angles P-C4'-P energy: -24.543 tors. eta vs tors. theta energy: -48.372 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -579.218057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.218057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.613276 (E_RNA) where: Base-Base interactions energy: -427.716 where: short stacking energy: -168.175 Base-Backbone interact. energy: -0.002 local terms energy: -151.895470 where: bonds (distance) C4'-P energy: -27.841 bonds (distance) P-C4' energy: -22.645 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -20.199 tors. eta vs tors. theta energy: -50.135 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -590.727451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.727451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.888764 (E_RNA) where: Base-Base interactions energy: -437.637 where: short stacking energy: -165.916 Base-Backbone interact. energy: -0.001 local terms energy: -153.250485 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -22.532 flat angles C4'-P-C4' energy: -32.178 flat angles P-C4'-P energy: -24.279 tors. eta vs tors. theta energy: -50.672 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -577.017889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.017889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.366906 (E_RNA) where: Base-Base interactions energy: -425.548 where: short stacking energy: -165.690 Base-Backbone interact. energy: -0.002 local terms energy: -151.816844 where: bonds (distance) C4'-P energy: -25.487 bonds (distance) P-C4' energy: -24.202 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -50.347 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -525.697429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.697429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.494605 (E_RNA) where: Base-Base interactions energy: -390.635 where: short stacking energy: -147.758 Base-Backbone interact. energy: -0.199 local terms energy: -135.661116 where: bonds (distance) C4'-P energy: -27.426 bonds (distance) P-C4' energy: -23.109 flat angles C4'-P-C4' energy: -24.055 flat angles P-C4'-P energy: -18.945 tors. eta vs tors. theta energy: -42.126 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -480.729399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.729399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.641336 (E_RNA) where: Base-Base interactions energy: -355.061 where: short stacking energy: -127.042 Base-Backbone interact. energy: -0.046 local terms energy: -126.534653 where: bonds (distance) C4'-P energy: -25.474 bonds (distance) P-C4' energy: -23.312 flat angles C4'-P-C4' energy: -26.826 flat angles P-C4'-P energy: -14.967 tors. eta vs tors. theta energy: -35.956 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -487.075167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.075167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.076187 (E_RNA) where: Base-Base interactions energy: -381.173 where: short stacking energy: -141.841 Base-Backbone interact. energy: 3.237 local terms energy: -110.140653 where: bonds (distance) C4'-P energy: -10.973 bonds (distance) P-C4' energy: -21.317 flat angles C4'-P-C4' energy: -22.834 flat angles P-C4'-P energy: -17.606 tors. eta vs tors. theta energy: -37.410 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -598.520124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.520124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.795902 (E_RNA) where: Base-Base interactions energy: -442.202 where: short stacking energy: -172.170 Base-Backbone interact. energy: -0.001 local terms energy: -156.592790 where: bonds (distance) C4'-P energy: -25.440 bonds (distance) P-C4' energy: -26.571 flat angles C4'-P-C4' energy: -32.043 flat angles P-C4'-P energy: -22.767 tors. eta vs tors. theta energy: -49.771 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -596.861757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.861757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.206820 (E_RNA) where: Base-Base interactions energy: -443.530 where: short stacking energy: -171.478 Base-Backbone interact. energy: -0.018 local terms energy: -153.658070 where: bonds (distance) C4'-P energy: -25.656 bonds (distance) P-C4' energy: -29.943 flat angles C4'-P-C4' energy: -29.086 flat angles P-C4'-P energy: -21.357 tors. eta vs tors. theta energy: -47.616 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -604.971304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.971304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.131865 (E_RNA) where: Base-Base interactions energy: -443.795 where: short stacking energy: -173.500 Base-Backbone interact. energy: -0.007 local terms energy: -161.329953 where: bonds (distance) C4'-P energy: -29.081 bonds (distance) P-C4' energy: -26.298 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -23.480 tors. eta vs tors. theta energy: -52.055 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -586.551591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.551591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.631021 (E_RNA) where: Base-Base interactions energy: -435.079 where: short stacking energy: -169.577 Base-Backbone interact. energy: -0.001 local terms energy: -151.551530 where: bonds (distance) C4'-P energy: -24.428 bonds (distance) P-C4' energy: -26.083 flat angles C4'-P-C4' energy: -29.668 flat angles P-C4'-P energy: -21.368 tors. eta vs tors. theta energy: -50.005 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -575.407734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.407734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.743093 (E_RNA) where: Base-Base interactions energy: -424.501 where: short stacking energy: -163.205 Base-Backbone interact. energy: -0.671 local terms energy: -150.571099 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -28.753 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -48.027 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -588.749706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.749706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.966707 (E_RNA) where: Base-Base interactions energy: -430.804 where: short stacking energy: -163.559 Base-Backbone interact. energy: 0.048 local terms energy: -158.529030 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -30.850 flat angles C4'-P-C4' energy: -34.899 flat angles P-C4'-P energy: -19.630 tors. eta vs tors. theta energy: -51.176 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -577.115043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.115043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.631567 (E_RNA) where: Base-Base interactions energy: -431.638 where: short stacking energy: -167.255 Base-Backbone interact. energy: -0.218 local terms energy: -145.775419 where: bonds (distance) C4'-P energy: -23.611 bonds (distance) P-C4' energy: -16.172 flat angles C4'-P-C4' energy: -32.534 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -49.837 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -530.266665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.266665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.435822 (E_RNA) where: Base-Base interactions energy: -408.207 where: short stacking energy: -151.730 Base-Backbone interact. energy: 0.337 local terms energy: -122.566125 where: bonds (distance) C4'-P energy: -17.156 bonds (distance) P-C4' energy: -19.444 flat angles C4'-P-C4' energy: -26.705 flat angles P-C4'-P energy: -16.418 tors. eta vs tors. theta energy: -42.844 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -494.800268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.800268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.658491 (E_RNA) where: Base-Base interactions energy: -377.379 where: short stacking energy: -142.233 Base-Backbone interact. energy: 2.168 local terms energy: -122.447734 where: bonds (distance) C4'-P energy: -19.783 bonds (distance) P-C4' energy: -21.098 flat angles C4'-P-C4' energy: -25.070 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -35.921 Dist. restrs. and SS energy: 2.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -498.442042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.442042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.222949 (E_RNA) where: Base-Base interactions energy: -379.863 where: short stacking energy: -139.352 Base-Backbone interact. energy: 1.071 local terms energy: -120.430920 where: bonds (distance) C4'-P energy: -15.703 bonds (distance) P-C4' energy: -22.476 flat angles C4'-P-C4' energy: -27.703 flat angles P-C4'-P energy: -19.655 tors. eta vs tors. theta energy: -34.894 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -612.969971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.969971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.417803 (E_RNA) where: Base-Base interactions energy: -448.503 where: short stacking energy: -171.879 Base-Backbone interact. energy: -0.001 local terms energy: -164.913809 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -31.453 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -51.815 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -601.314691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.314691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.526765 (E_RNA) where: Base-Base interactions energy: -445.197 where: short stacking energy: -171.027 Base-Backbone interact. energy: -0.002 local terms energy: -157.108234 where: bonds (distance) C4'-P energy: -29.012 bonds (distance) P-C4' energy: -27.826 flat angles C4'-P-C4' energy: -28.952 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -51.248 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.781 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -588.611869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.611869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.892319 (E_RNA) where: Base-Base interactions energy: -434.624 where: short stacking energy: -168.082 Base-Backbone interact. energy: -0.004 local terms energy: -154.264231 where: bonds (distance) C4'-P energy: -18.783 bonds (distance) P-C4' energy: -30.583 flat angles C4'-P-C4' energy: -31.382 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -50.604 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -588.295479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.295479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.672204 (E_RNA) where: Base-Base interactions energy: -426.522 where: short stacking energy: -167.211 Base-Backbone interact. energy: -0.001 local terms energy: -162.149649 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -30.531 flat angles C4'-P-C4' energy: -32.275 flat angles P-C4'-P energy: -22.446 tors. eta vs tors. theta energy: -50.332 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -586.060052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.060052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.283048 (E_RNA) where: Base-Base interactions energy: -435.922 where: short stacking energy: -162.883 Base-Backbone interact. energy: -0.001 local terms energy: -150.360259 where: bonds (distance) C4'-P energy: -20.219 bonds (distance) P-C4' energy: -22.050 flat angles C4'-P-C4' energy: -33.460 flat angles P-C4'-P energy: -24.745 tors. eta vs tors. theta energy: -49.886 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -584.629158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.629158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.945134 (E_RNA) where: Base-Base interactions energy: -431.906 where: short stacking energy: -163.035 Base-Backbone interact. energy: -0.000 local terms energy: -153.038893 where: bonds (distance) C4'-P energy: -22.095 bonds (distance) P-C4' energy: -26.242 flat angles C4'-P-C4' energy: -33.354 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -47.753 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -575.068626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.068626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.411888 (E_RNA) where: Base-Base interactions energy: -434.264 where: short stacking energy: -165.483 Base-Backbone interact. energy: -0.157 local terms energy: -140.991693 where: bonds (distance) C4'-P energy: -17.592 bonds (distance) P-C4' energy: -22.453 flat angles C4'-P-C4' energy: -30.329 flat angles P-C4'-P energy: -23.351 tors. eta vs tors. theta energy: -47.267 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -517.535224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.535224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.822323 (E_RNA) where: Base-Base interactions energy: -403.744 where: short stacking energy: -151.345 Base-Backbone interact. energy: 1.617 local terms energy: -115.694762 where: bonds (distance) C4'-P energy: -24.472 bonds (distance) P-C4' energy: -14.159 flat angles C4'-P-C4' energy: -23.599 flat angles P-C4'-P energy: -15.842 tors. eta vs tors. theta energy: -37.623 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -491.205435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.205435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.698539 (E_RNA) where: Base-Base interactions energy: -356.585 where: short stacking energy: -130.970 Base-Backbone interact. energy: 0.891 local terms energy: -138.004804 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -23.317 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -38.629 Dist. restrs. and SS energy: 2.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -500.203480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.203480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.836512 (E_RNA) where: Base-Base interactions energy: -382.186 where: short stacking energy: -142.772 Base-Backbone interact. energy: 3.647 local terms energy: -122.297211 where: bonds (distance) C4'-P energy: -23.227 bonds (distance) P-C4' energy: -18.527 flat angles C4'-P-C4' energy: -21.455 flat angles P-C4'-P energy: -25.142 tors. eta vs tors. theta energy: -33.945 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -609.141867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.141867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.281545 (E_RNA) where: Base-Base interactions energy: -449.364 where: short stacking energy: -174.245 Base-Backbone interact. energy: -0.293 local terms energy: -159.624830 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -27.555 flat angles C4'-P-C4' energy: -30.177 flat angles P-C4'-P energy: -24.210 tors. eta vs tors. theta energy: -50.342 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -596.431928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.431928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.516028 (E_RNA) where: Base-Base interactions energy: -435.528 where: short stacking energy: -166.978 Base-Backbone interact. energy: -0.041 local terms energy: -160.946528 where: bonds (distance) C4'-P energy: -30.781 bonds (distance) P-C4' energy: -27.482 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -21.161 tors. eta vs tors. theta energy: -51.781 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -598.214664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.214664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.312422 (E_RNA) where: Base-Base interactions energy: -441.457 where: short stacking energy: -166.972 Base-Backbone interact. energy: -0.002 local terms energy: -156.853500 where: bonds (distance) C4'-P energy: -18.957 bonds (distance) P-C4' energy: -26.750 flat angles C4'-P-C4' energy: -34.341 flat angles P-C4'-P energy: -25.913 tors. eta vs tors. theta energy: -50.893 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -581.985807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.985807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.361749 (E_RNA) where: Base-Base interactions energy: -430.834 where: short stacking energy: -167.496 Base-Backbone interact. energy: -0.001 local terms energy: -151.526563 where: bonds (distance) C4'-P energy: -19.275 bonds (distance) P-C4' energy: -29.259 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -25.067 tors. eta vs tors. theta energy: -48.980 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -585.100989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.100989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.531417 (E_RNA) where: Base-Base interactions energy: -426.241 where: short stacking energy: -164.673 Base-Backbone interact. energy: -0.703 local terms energy: -158.588262 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -29.144 flat angles C4'-P-C4' energy: -33.328 flat angles P-C4'-P energy: -24.994 tors. eta vs tors. theta energy: -48.866 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -578.392230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.392230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.650323 (E_RNA) where: Base-Base interactions energy: -414.948 where: short stacking energy: -156.079 Base-Backbone interact. energy: -0.047 local terms energy: -163.655917 where: bonds (distance) C4'-P energy: -27.596 bonds (distance) P-C4' energy: -31.465 flat angles C4'-P-C4' energy: -30.950 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -50.788 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -580.529063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.529063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.812911 (E_RNA) where: Base-Base interactions energy: -431.808 where: short stacking energy: -164.815 Base-Backbone interact. energy: -0.041 local terms energy: -148.964010 where: bonds (distance) C4'-P energy: -21.320 bonds (distance) P-C4' energy: -20.784 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -25.566 tors. eta vs tors. theta energy: -51.326 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -532.017704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.017704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.236132 (E_RNA) where: Base-Base interactions energy: -395.693 where: short stacking energy: -152.721 Base-Backbone interact. energy: 6.275 local terms energy: -142.818102 where: bonds (distance) C4'-P energy: -25.440 bonds (distance) P-C4' energy: -25.990 flat angles C4'-P-C4' energy: -29.062 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -42.480 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -487.034274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.034274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.293674 (E_RNA) where: Base-Base interactions energy: -352.566 where: short stacking energy: -132.462 Base-Backbone interact. energy: -1.118 local terms energy: -134.609429 where: bonds (distance) C4'-P energy: -21.165 bonds (distance) P-C4' energy: -19.837 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -23.669 tors. eta vs tors. theta energy: -39.408 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -486.293282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.293282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.621721 (E_RNA) where: Base-Base interactions energy: -362.717 where: short stacking energy: -133.951 Base-Backbone interact. energy: 5.618 local terms energy: -130.523540 where: bonds (distance) C4'-P energy: -18.893 bonds (distance) P-C4' energy: -26.596 flat angles C4'-P-C4' energy: -27.815 flat angles P-C4'-P energy: -18.427 tors. eta vs tors. theta energy: -38.793 Dist. restrs. and SS energy: 1.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -610.619156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.619156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.693960 (E_RNA) where: Base-Base interactions energy: -446.129 where: short stacking energy: -173.080 Base-Backbone interact. energy: -0.000 local terms energy: -164.564583 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -30.512 flat angles C4'-P-C4' energy: -33.347 flat angles P-C4'-P energy: -26.551 tors. eta vs tors. theta energy: -49.898 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -604.641530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.641530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.819746 (E_RNA) where: Base-Base interactions energy: -441.509 where: short stacking energy: -166.787 Base-Backbone interact. energy: -0.293 local terms energy: -163.018135 where: bonds (distance) C4'-P energy: -28.931 bonds (distance) P-C4' energy: -31.572 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -48.809 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -589.997825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.997825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.166969 (E_RNA) where: Base-Base interactions energy: -437.403 where: short stacking energy: -167.968 Base-Backbone interact. energy: -0.001 local terms energy: -152.762202 where: bonds (distance) C4'-P energy: -29.563 bonds (distance) P-C4' energy: -20.411 flat angles C4'-P-C4' energy: -28.970 flat angles P-C4'-P energy: -24.830 tors. eta vs tors. theta energy: -48.989 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -589.205537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.205537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.372401 (E_RNA) where: Base-Base interactions energy: -431.595 where: short stacking energy: -166.575 Base-Backbone interact. energy: -0.001 local terms energy: -157.776746 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -26.514 flat angles C4'-P-C4' energy: -31.876 flat angles P-C4'-P energy: -24.586 tors. eta vs tors. theta energy: -50.561 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -585.066808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.066808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.476426 (E_RNA) where: Base-Base interactions energy: -422.216 where: short stacking energy: -164.013 Base-Backbone interact. energy: -0.022 local terms energy: -163.238152 where: bonds (distance) C4'-P energy: -28.633 bonds (distance) P-C4' energy: -29.234 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -22.686 tors. eta vs tors. theta energy: -50.792 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -579.450803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.450803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.916571 (E_RNA) where: Base-Base interactions energy: -430.868 where: short stacking energy: -168.537 Base-Backbone interact. energy: -0.003 local terms energy: -149.045611 where: bonds (distance) C4'-P energy: -20.261 bonds (distance) P-C4' energy: -27.104 flat angles C4'-P-C4' energy: -31.642 flat angles P-C4'-P energy: -23.722 tors. eta vs tors. theta energy: -46.316 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -536.839653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.839653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.201965 (E_RNA) where: Base-Base interactions energy: -413.436 where: short stacking energy: -152.396 Base-Backbone interact. energy: -0.030 local terms energy: -123.735992 where: bonds (distance) C4'-P energy: -14.092 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -14.575 tors. eta vs tors. theta energy: -38.801 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -563.478403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.478403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.981810 (E_RNA) where: Base-Base interactions energy: -421.385 where: short stacking energy: -166.267 Base-Backbone interact. energy: -0.002 local terms energy: -142.595094 where: bonds (distance) C4'-P energy: -22.746 bonds (distance) P-C4' energy: -16.767 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -48.524 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -512.968067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.968067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.360130 (E_RNA) where: Base-Base interactions energy: -380.354 where: short stacking energy: -139.807 Base-Backbone interact. energy: 0.992 local terms energy: -133.997788 where: bonds (distance) C4'-P energy: -28.676 bonds (distance) P-C4' energy: -23.110 flat angles C4'-P-C4' energy: -25.000 flat angles P-C4'-P energy: -19.069 tors. eta vs tors. theta energy: -38.144 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -493.079287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.079287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.779147 (E_RNA) where: Base-Base interactions energy: -363.935 where: short stacking energy: -135.597 Base-Backbone interact. energy: 1.443 local terms energy: -132.287415 where: bonds (distance) C4'-P energy: -15.409 bonds (distance) P-C4' energy: -22.604 flat angles C4'-P-C4' energy: -32.574 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -40.138 Dist. restrs. and SS energy: 1.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -611.161373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.161373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.264175 (E_RNA) where: Base-Base interactions energy: -447.412 where: short stacking energy: -177.601 Base-Backbone interact. energy: -0.000 local terms energy: -163.851969 where: bonds (distance) C4'-P energy: -28.223 bonds (distance) P-C4' energy: -29.075 flat angles C4'-P-C4' energy: -32.321 flat angles P-C4'-P energy: -23.635 tors. eta vs tors. theta energy: -50.598 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -595.334946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.334946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.777329 (E_RNA) where: Base-Base interactions energy: -434.621 where: short stacking energy: -169.885 Base-Backbone interact. energy: -0.001 local terms energy: -161.155567 where: bonds (distance) C4'-P energy: -26.183 bonds (distance) P-C4' energy: -26.527 flat angles C4'-P-C4' energy: -33.250 flat angles P-C4'-P energy: -24.899 tors. eta vs tors. theta energy: -50.296 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -595.564311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.564311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.803838 (E_RNA) where: Base-Base interactions energy: -436.212 where: short stacking energy: -164.313 Base-Backbone interact. energy: -0.122 local terms energy: -159.470276 where: bonds (distance) C4'-P energy: -28.024 bonds (distance) P-C4' energy: -22.892 flat angles C4'-P-C4' energy: -28.986 flat angles P-C4'-P energy: -27.989 tors. eta vs tors. theta energy: -51.579 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -596.671571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.671571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.904552 (E_RNA) where: Base-Base interactions energy: -437.422 where: short stacking energy: -171.598 Base-Backbone interact. energy: -0.005 local terms energy: -159.477290 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -26.266 flat angles C4'-P-C4' energy: -31.265 flat angles P-C4'-P energy: -25.521 tors. eta vs tors. theta energy: -52.371 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -581.798273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.798273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.253865 (E_RNA) where: Base-Base interactions energy: -433.456 where: short stacking energy: -170.058 Base-Backbone interact. energy: -0.003 local terms energy: -149.359352 where: bonds (distance) C4'-P energy: -25.747 bonds (distance) P-C4' energy: -19.022 flat angles C4'-P-C4' energy: -31.767 flat angles P-C4'-P energy: -25.202 tors. eta vs tors. theta energy: -47.621 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.565 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -578.528502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.528502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.875828 (E_RNA) where: Base-Base interactions energy: -426.681 where: short stacking energy: -165.864 Base-Backbone interact. energy: -0.001 local terms energy: -152.192953 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -22.448 flat angles C4'-P-C4' energy: -29.719 flat angles P-C4'-P energy: -23.747 tors. eta vs tors. theta energy: -50.909 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -525.299643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.299643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.365685 (E_RNA) where: Base-Base interactions energy: -393.047 where: short stacking energy: -143.164 Base-Backbone interact. energy: 0.685 local terms energy: -134.003498 where: bonds (distance) C4'-P energy: -20.599 bonds (distance) P-C4' energy: -23.206 flat angles C4'-P-C4' energy: -33.720 flat angles P-C4'-P energy: -16.232 tors. eta vs tors. theta energy: -40.247 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -563.943692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.943692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.536994 (E_RNA) where: Base-Base interactions energy: -416.761 where: short stacking energy: -160.193 Base-Backbone interact. energy: -0.239 local terms energy: -147.536781 where: bonds (distance) C4'-P energy: -21.603 bonds (distance) P-C4' energy: -24.226 flat angles C4'-P-C4' energy: -31.267 flat angles P-C4'-P energy: -22.099 tors. eta vs tors. theta energy: -48.342 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -493.402473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.402473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.425454 (E_RNA) where: Base-Base interactions energy: -364.171 where: short stacking energy: -128.421 Base-Backbone interact. energy: 1.714 local terms energy: -134.156467 where: bonds (distance) C4'-P energy: -28.024 bonds (distance) P-C4' energy: -25.334 flat angles C4'-P-C4' energy: -25.948 flat angles P-C4'-P energy: -18.175 tors. eta vs tors. theta energy: -36.676 Dist. restrs. and SS energy: 3.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -470.240694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.240694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.144637 (E_RNA) where: Base-Base interactions energy: -353.593 where: short stacking energy: -128.424 Base-Backbone interact. energy: 2.458 local terms energy: -126.009540 where: bonds (distance) C4'-P energy: -29.128 bonds (distance) P-C4' energy: -19.847 flat angles C4'-P-C4' energy: -21.061 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -34.516 Dist. restrs. and SS energy: 6.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -610.672247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.672247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.821663 (E_RNA) where: Base-Base interactions energy: -441.721 where: short stacking energy: -168.954 Base-Backbone interact. energy: -0.123 local terms energy: -168.977471 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -31.428 flat angles C4'-P-C4' energy: -36.408 flat angles P-C4'-P energy: -23.547 tors. eta vs tors. theta energy: -51.162 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -601.716075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.716075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.815700 (E_RNA) where: Base-Base interactions energy: -442.114 where: short stacking energy: -170.038 Base-Backbone interact. energy: -0.023 local terms energy: -159.677991 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -29.765 flat angles C4'-P-C4' energy: -30.665 flat angles P-C4'-P energy: -25.039 tors. eta vs tors. theta energy: -49.724 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -599.997046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.997046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.323952 (E_RNA) where: Base-Base interactions energy: -432.506 where: short stacking energy: -168.429 Base-Backbone interact. energy: -0.002 local terms energy: -167.815769 where: bonds (distance) C4'-P energy: -28.018 bonds (distance) P-C4' energy: -30.097 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -26.208 tors. eta vs tors. theta energy: -51.359 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -594.862642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.862642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.000952 (E_RNA) where: Base-Base interactions energy: -432.127 where: short stacking energy: -165.587 Base-Backbone interact. energy: -0.005 local terms energy: -162.869283 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -29.786 flat angles C4'-P-C4' energy: -33.665 flat angles P-C4'-P energy: -23.603 tors. eta vs tors. theta energy: -50.358 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -581.675597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.675597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.759051 (E_RNA) where: Base-Base interactions energy: -422.341 where: short stacking energy: -161.286 Base-Backbone interact. energy: -0.001 local terms energy: -159.416983 where: bonds (distance) C4'-P energy: -27.223 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -29.551 flat angles P-C4'-P energy: -25.057 tors. eta vs tors. theta energy: -50.779 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -573.883319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.883319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.198353 (E_RNA) where: Base-Base interactions energy: -422.214 where: short stacking energy: -159.489 Base-Backbone interact. energy: -0.003 local terms energy: -152.290738 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -29.662 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -19.968 tors. eta vs tors. theta energy: -49.376 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -573.100602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.100602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.251067 (E_RNA) where: Base-Base interactions energy: -424.084 where: short stacking energy: -156.451 Base-Backbone interact. energy: -0.219 local terms energy: -148.948422 where: bonds (distance) C4'-P energy: -27.189 bonds (distance) P-C4' energy: -27.437 flat angles C4'-P-C4' energy: -31.927 flat angles P-C4'-P energy: -12.411 tors. eta vs tors. theta energy: -49.984 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -528.684934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.684934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.364928 (E_RNA) where: Base-Base interactions energy: -394.556 where: short stacking energy: -148.658 Base-Backbone interact. energy: -0.155 local terms energy: -134.654189 where: bonds (distance) C4'-P energy: -19.254 bonds (distance) P-C4' energy: -25.532 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: -40.451 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -499.645567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.645567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.029702 (E_RNA) where: Base-Base interactions energy: -360.505 where: short stacking energy: -137.710 Base-Backbone interact. energy: -0.578 local terms energy: -139.946772 where: bonds (distance) C4'-P energy: -25.942 bonds (distance) P-C4' energy: -25.116 flat angles C4'-P-C4' energy: -26.798 flat angles P-C4'-P energy: -24.267 tors. eta vs tors. theta energy: -37.824 Dist. restrs. and SS energy: 1.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -507.032985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.032985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.714846 (E_RNA) where: Base-Base interactions energy: -379.055 where: short stacking energy: -140.628 Base-Backbone interact. energy: 2.450 local terms energy: -131.109842 where: bonds (distance) C4'-P energy: -21.163 bonds (distance) P-C4' energy: -17.729 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -19.783 tors. eta vs tors. theta energy: -41.042 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -613.514757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.514757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.796077 (E_RNA) where: Base-Base interactions energy: -448.303 where: short stacking energy: -177.064 Base-Backbone interact. energy: -0.003 local terms energy: -165.490286 where: bonds (distance) C4'-P energy: -25.940 bonds (distance) P-C4' energy: -29.610 flat angles C4'-P-C4' energy: -32.511 flat angles P-C4'-P energy: -24.666 tors. eta vs tors. theta energy: -52.763 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -603.414365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.414365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.734775 (E_RNA) where: Base-Base interactions energy: -434.640 where: short stacking energy: -168.929 Base-Backbone interact. energy: -0.001 local terms energy: -169.093434 where: bonds (distance) C4'-P energy: -31.898 bonds (distance) P-C4' energy: -26.250 flat angles C4'-P-C4' energy: -34.178 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: -52.632 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -592.361253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.361253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.412307 (E_RNA) where: Base-Base interactions energy: -435.737 where: short stacking energy: -165.078 Base-Backbone interact. energy: -0.001 local terms energy: -156.674010 where: bonds (distance) C4'-P energy: -24.660 bonds (distance) P-C4' energy: -32.056 flat angles C4'-P-C4' energy: -29.221 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -49.373 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -587.259617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.259617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.898839 (E_RNA) where: Base-Base interactions energy: -425.366 where: short stacking energy: -162.066 Base-Backbone interact. energy: -0.587 local terms energy: -161.945849 where: bonds (distance) C4'-P energy: -28.238 bonds (distance) P-C4' energy: -30.854 flat angles C4'-P-C4' energy: -29.002 flat angles P-C4'-P energy: -25.042 tors. eta vs tors. theta energy: -48.811 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -576.292309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.292309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.576014 (E_RNA) where: Base-Base interactions energy: -415.288 where: short stacking energy: -158.446 Base-Backbone interact. energy: -0.004 local terms energy: -161.283172 where: bonds (distance) C4'-P energy: -29.513 bonds (distance) P-C4' energy: -30.977 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -19.130 tors. eta vs tors. theta energy: -50.860 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -579.988614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.988614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.197010 (E_RNA) where: Base-Base interactions energy: -427.135 where: short stacking energy: -165.863 Base-Backbone interact. energy: -0.001 local terms energy: -153.061445 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -28.709 flat angles C4'-P-C4' energy: -28.957 flat angles P-C4'-P energy: -23.729 tors. eta vs tors. theta energy: -48.280 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -567.586165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.586165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.394795 (E_RNA) where: Base-Base interactions energy: -421.872 where: short stacking energy: -165.572 Base-Backbone interact. energy: -0.022 local terms energy: -146.500980 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -27.513 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -47.175 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -536.633174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.633174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.609606 (E_RNA) where: Base-Base interactions energy: -387.355 where: short stacking energy: -148.277 Base-Backbone interact. energy: 0.104 local terms energy: -150.358548 where: bonds (distance) C4'-P energy: -24.087 bonds (distance) P-C4' energy: -30.309 flat angles C4'-P-C4' energy: -33.516 flat angles P-C4'-P energy: -20.043 tors. eta vs tors. theta energy: -42.402 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -490.142179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.142179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.914797 (E_RNA) where: Base-Base interactions energy: -369.440 where: short stacking energy: -138.737 Base-Backbone interact. energy: -0.277 local terms energy: -121.197724 where: bonds (distance) C4'-P energy: -18.345 bonds (distance) P-C4' energy: -23.977 flat angles C4'-P-C4' energy: -24.093 flat angles P-C4'-P energy: -17.156 tors. eta vs tors. theta energy: -37.627 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -488.989841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.989841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.208935 (E_RNA) where: Base-Base interactions energy: -378.472 where: short stacking energy: -139.359 Base-Backbone interact. energy: 0.291 local terms energy: -123.794266 where: bonds (distance) C4'-P energy: -26.496 bonds (distance) P-C4' energy: -28.105 flat angles C4'-P-C4' energy: -17.527 flat angles P-C4'-P energy: -17.658 tors. eta vs tors. theta energy: -34.009 Dist. restrs. and SS energy: 8.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.766 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -606.306396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.306396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.494426 (E_RNA) where: Base-Base interactions energy: -450.146 where: short stacking energy: -172.637 Base-Backbone interact. energy: -0.001 local terms energy: -156.346587 where: bonds (distance) C4'-P energy: -20.625 bonds (distance) P-C4' energy: -27.250 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -26.639 tors. eta vs tors. theta energy: -50.201 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -598.943313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.943313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.395416 (E_RNA) where: Base-Base interactions energy: -437.442 where: short stacking energy: -168.888 Base-Backbone interact. energy: -0.001 local terms energy: -161.952670 where: bonds (distance) C4'-P energy: -28.273 bonds (distance) P-C4' energy: -28.764 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -50.117 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -596.367586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.367586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.619980 (E_RNA) where: Base-Base interactions energy: -428.905 where: short stacking energy: -163.511 Base-Backbone interact. energy: -0.003 local terms energy: -168.183052 where: bonds (distance) C4'-P energy: -27.106 bonds (distance) P-C4' energy: -31.621 flat angles C4'-P-C4' energy: -33.056 flat angles P-C4'-P energy: -24.654 tors. eta vs tors. theta energy: -51.746 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.471 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -587.259335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.259335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.420169 (E_RNA) where: Base-Base interactions energy: -429.915 where: short stacking energy: -162.156 Base-Backbone interact. energy: -0.016 local terms energy: -157.488491 where: bonds (distance) C4'-P energy: -27.251 bonds (distance) P-C4' energy: -26.593 flat angles C4'-P-C4' energy: -29.497 flat angles P-C4'-P energy: -24.681 tors. eta vs tors. theta energy: -49.467 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -591.493193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.493193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.945998 (E_RNA) where: Base-Base interactions energy: -430.327 where: short stacking energy: -164.905 Base-Backbone interact. energy: -0.280 local terms energy: -161.339763 where: bonds (distance) C4'-P energy: -26.996 bonds (distance) P-C4' energy: -32.628 flat angles C4'-P-C4' energy: -32.438 flat angles P-C4'-P energy: -22.918 tors. eta vs tors. theta energy: -46.361 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -579.564477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.564477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.996979 (E_RNA) where: Base-Base interactions energy: -429.806 where: short stacking energy: -167.490 Base-Backbone interact. energy: -0.456 local terms energy: -149.734422 where: bonds (distance) C4'-P energy: -20.817 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -31.680 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: -46.280 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -567.220766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.220766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.705129 (E_RNA) where: Base-Base interactions energy: -426.214 where: short stacking energy: -168.153 Base-Backbone interact. energy: -0.001 local terms energy: -141.489409 where: bonds (distance) C4'-P energy: -19.812 bonds (distance) P-C4' energy: -21.288 flat angles C4'-P-C4' energy: -28.530 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -47.798 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -539.930497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.930497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.617831 (E_RNA) where: Base-Base interactions energy: -396.014 where: short stacking energy: -143.579 Base-Backbone interact. energy: -0.158 local terms energy: -144.445958 where: bonds (distance) C4'-P energy: -29.075 bonds (distance) P-C4' energy: -29.137 flat angles C4'-P-C4' energy: -27.930 flat angles P-C4'-P energy: -18.017 tors. eta vs tors. theta energy: -40.286 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -511.683715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.683715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.357178 (E_RNA) where: Base-Base interactions energy: -382.830 where: short stacking energy: -147.284 Base-Backbone interact. energy: 1.502 local terms energy: -132.424739 where: bonds (distance) C4'-P energy: -19.042 bonds (distance) P-C4' energy: -27.109 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -16.788 tors. eta vs tors. theta energy: -40.324 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.395 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -467.937765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.937765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.827841 (E_RNA) where: Base-Base interactions energy: -346.718 where: short stacking energy: -125.116 Base-Backbone interact. energy: 3.712 local terms energy: -125.821091 where: bonds (distance) C4'-P energy: -18.700 bonds (distance) P-C4' energy: -24.713 flat angles C4'-P-C4' energy: -25.591 flat angles P-C4'-P energy: -20.367 tors. eta vs tors. theta energy: -36.449 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -613.029032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.029032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.203226 (E_RNA) where: Base-Base interactions energy: -450.692 where: short stacking energy: -175.780 Base-Backbone interact. energy: -0.003 local terms energy: -162.508423 where: bonds (distance) C4'-P energy: -30.418 bonds (distance) P-C4' energy: -26.728 flat angles C4'-P-C4' energy: -33.879 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: -49.394 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -602.840958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.840958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.989181 (E_RNA) where: Base-Base interactions energy: -452.742 where: short stacking energy: -176.351 Base-Backbone interact. energy: -0.000 local terms energy: -150.246558 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -18.772 flat angles C4'-P-C4' energy: -29.662 flat angles P-C4'-P energy: -25.853 tors. eta vs tors. theta energy: -49.717 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -597.255171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.255171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.468001 (E_RNA) where: Base-Base interactions energy: -443.753 where: short stacking energy: -171.420 Base-Backbone interact. energy: -0.005 local terms energy: -153.709752 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -23.686 flat angles C4'-P-C4' energy: -32.083 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -48.680 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -593.968165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.968165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.370400 (E_RNA) where: Base-Base interactions energy: -434.384 where: short stacking energy: -163.722 Base-Backbone interact. energy: -0.002 local terms energy: -159.984548 where: bonds (distance) C4'-P energy: -23.603 bonds (distance) P-C4' energy: -30.095 flat angles C4'-P-C4' energy: -35.495 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -48.073 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -585.707908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.707908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.227787 (E_RNA) where: Base-Base interactions energy: -427.202 where: short stacking energy: -163.599 Base-Backbone interact. energy: -0.001 local terms energy: -159.025067 where: bonds (distance) C4'-P energy: -25.023 bonds (distance) P-C4' energy: -28.517 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -24.761 tors. eta vs tors. theta energy: -50.146 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -577.216865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.216865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.522120 (E_RNA) where: Base-Base interactions energy: -422.223 where: short stacking energy: -167.190 Base-Backbone interact. energy: -0.001 local terms energy: -155.297797 where: bonds (distance) C4'-P energy: -26.623 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -30.792 flat angles P-C4'-P energy: -21.632 tors. eta vs tors. theta energy: -49.978 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -582.241052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.241052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.784608 (E_RNA) where: Base-Base interactions energy: -427.031 where: short stacking energy: -169.262 Base-Backbone interact. energy: -0.255 local terms energy: -155.498530 where: bonds (distance) C4'-P energy: -29.539 bonds (distance) P-C4' energy: -23.538 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -51.024 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -529.792331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.792331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.191380 (E_RNA) where: Base-Base interactions energy: -395.479 where: short stacking energy: -147.921 Base-Backbone interact. energy: -0.230 local terms energy: -134.482238 where: bonds (distance) C4'-P energy: -23.905 bonds (distance) P-C4' energy: -21.044 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -18.379 tors. eta vs tors. theta energy: -41.083 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -499.515435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.515435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.390052 (E_RNA) where: Base-Base interactions energy: -382.510 where: short stacking energy: -140.215 Base-Backbone interact. energy: 5.356 local terms energy: -123.236525 where: bonds (distance) C4'-P energy: -18.699 bonds (distance) P-C4' energy: -14.239 flat angles C4'-P-C4' energy: -33.220 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -36.517 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -475.770433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.770433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.012837 (E_RNA) where: Base-Base interactions energy: -356.492 where: short stacking energy: -127.111 Base-Backbone interact. energy: 1.649 local terms energy: -122.169378 where: bonds (distance) C4'-P energy: -16.367 bonds (distance) P-C4' energy: -24.477 flat angles C4'-P-C4' energy: -27.076 flat angles P-C4'-P energy: -16.241 tors. eta vs tors. theta energy: -38.009 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -602.490258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.490258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.029174 (E_RNA) where: Base-Base interactions energy: -438.152 where: short stacking energy: -169.110 Base-Backbone interact. energy: -0.123 local terms energy: -164.754505 where: bonds (distance) C4'-P energy: -29.708 bonds (distance) P-C4' energy: -29.401 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -22.992 tors. eta vs tors. theta energy: -51.458 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -610.614183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.614183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.751689 (E_RNA) where: Base-Base interactions energy: -445.910 where: short stacking energy: -173.066 Base-Backbone interact. energy: -0.001 local terms energy: -164.840859 where: bonds (distance) C4'-P energy: -27.985 bonds (distance) P-C4' energy: -30.191 flat angles C4'-P-C4' energy: -34.695 flat angles P-C4'-P energy: -21.941 tors. eta vs tors. theta energy: -50.028 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -597.809623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.809623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.993999 (E_RNA) where: Base-Base interactions energy: -437.006 where: short stacking energy: -172.892 Base-Backbone interact. energy: -0.001 local terms energy: -160.987570 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -28.755 flat angles C4'-P-C4' energy: -34.930 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -49.229 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -594.598140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.598140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.774683 (E_RNA) where: Base-Base interactions energy: -433.306 where: short stacking energy: -168.463 Base-Backbone interact. energy: -0.280 local terms energy: -161.188804 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -28.996 flat angles C4'-P-C4' energy: -34.494 flat angles P-C4'-P energy: -19.972 tors. eta vs tors. theta energy: -51.616 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -583.556956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.556956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.699004 (E_RNA) where: Base-Base interactions energy: -429.963 where: short stacking energy: -166.220 Base-Backbone interact. energy: -0.335 local terms energy: -154.786949 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -32.547 flat angles C4'-P-C4' energy: -31.665 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -48.184 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.387 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -581.742628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.742628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.922298 (E_RNA) where: Base-Base interactions energy: -425.035 where: short stacking energy: -164.459 Base-Backbone interact. energy: -0.021 local terms energy: -156.866020 where: bonds (distance) C4'-P energy: -28.502 bonds (distance) P-C4' energy: -29.800 flat angles C4'-P-C4' energy: -32.536 flat angles P-C4'-P energy: -16.023 tors. eta vs tors. theta energy: -50.005 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -581.023287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.023287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.165141 (E_RNA) where: Base-Base interactions energy: -429.248 where: short stacking energy: -164.177 Base-Backbone interact. energy: -0.161 local terms energy: -151.755281 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -25.223 flat angles C4'-P-C4' energy: -33.128 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: -50.211 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -536.923248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.923248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.674408 (E_RNA) where: Base-Base interactions energy: -399.173 where: short stacking energy: -149.373 Base-Backbone interact. energy: -0.083 local terms energy: -138.418016 where: bonds (distance) C4'-P energy: -16.934 bonds (distance) P-C4' energy: -28.739 flat angles C4'-P-C4' energy: -30.570 flat angles P-C4'-P energy: -19.619 tors. eta vs tors. theta energy: -42.556 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -501.178629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.178629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.533562 (E_RNA) where: Base-Base interactions energy: -374.712 where: short stacking energy: -134.614 Base-Backbone interact. energy: 0.786 local terms energy: -130.607099 where: bonds (distance) C4'-P energy: -20.488 bonds (distance) P-C4' energy: -25.049 flat angles C4'-P-C4' energy: -29.205 flat angles P-C4'-P energy: -16.644 tors. eta vs tors. theta energy: -39.222 Dist. restrs. and SS energy: 3.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -479.616579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.616579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.229879 (E_RNA) where: Base-Base interactions energy: -358.414 where: short stacking energy: -137.198 Base-Backbone interact. energy: -0.266 local terms energy: -124.549223 where: bonds (distance) C4'-P energy: -21.902 bonds (distance) P-C4' energy: -26.748 flat angles C4'-P-C4' energy: -23.281 flat angles P-C4'-P energy: -16.597 tors. eta vs tors. theta energy: -36.021 Dist. restrs. and SS energy: 3.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -602.140289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.140289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.431707 (E_RNA) where: Base-Base interactions energy: -438.843 where: short stacking energy: -172.269 Base-Backbone interact. energy: -0.042 local terms energy: -163.546830 where: bonds (distance) C4'-P energy: -31.027 bonds (distance) P-C4' energy: -30.724 flat angles C4'-P-C4' energy: -32.630 flat angles P-C4'-P energy: -21.969 tors. eta vs tors. theta energy: -47.196 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -607.062598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.062598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.148257 (E_RNA) where: Base-Base interactions energy: -443.347 where: short stacking energy: -171.613 Base-Backbone interact. energy: -0.001 local terms energy: -163.799933 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -31.101 flat angles C4'-P-C4' energy: -34.107 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -50.987 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -595.348995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.348995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.478670 (E_RNA) where: Base-Base interactions energy: -433.210 where: short stacking energy: -166.226 Base-Backbone interact. energy: -0.001 local terms energy: -162.267196 where: bonds (distance) C4'-P energy: -27.601 bonds (distance) P-C4' energy: -32.240 flat angles C4'-P-C4' energy: -29.062 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: -49.428 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -591.556121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.556121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.725181 (E_RNA) where: Base-Base interactions energy: -434.981 where: short stacking energy: -164.219 Base-Backbone interact. energy: -0.002 local terms energy: -156.742269 where: bonds (distance) C4'-P energy: -24.139 bonds (distance) P-C4' energy: -29.633 flat angles C4'-P-C4' energy: -29.827 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -51.924 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -585.829548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.829548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.013670 (E_RNA) where: Base-Base interactions energy: -422.500 where: short stacking energy: -161.006 Base-Backbone interact. energy: -0.003 local terms energy: -163.957324 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -33.832 flat angles C4'-P-C4' energy: -28.727 flat angles P-C4'-P energy: -25.485 tors. eta vs tors. theta energy: -50.104 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.447 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -571.710653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.710653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.956630 (E_RNA) where: Base-Base interactions energy: -420.983 where: short stacking energy: -162.039 Base-Backbone interact. energy: -0.147 local terms energy: -150.826831 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -27.302 flat angles C4'-P-C4' energy: -34.567 flat angles P-C4'-P energy: -15.724 tors. eta vs tors. theta energy: -49.037 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -571.008395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.008395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.452713 (E_RNA) where: Base-Base interactions energy: -423.823 where: short stacking energy: -162.849 Base-Backbone interact. energy: -0.127 local terms energy: -147.502585 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -23.683 flat angles C4'-P-C4' energy: -28.911 flat angles P-C4'-P energy: -20.973 tors. eta vs tors. theta energy: -49.043 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -535.237584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.237584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.893334 (E_RNA) where: Base-Base interactions energy: -398.723 where: short stacking energy: -153.972 Base-Backbone interact. energy: -0.562 local terms energy: -136.608658 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -25.214 flat angles C4'-P-C4' energy: -25.350 flat angles P-C4'-P energy: -18.383 tors. eta vs tors. theta energy: -43.166 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -494.836801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.836801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.545399 (E_RNA) where: Base-Base interactions energy: -366.916 where: short stacking energy: -143.464 Base-Backbone interact. energy: 2.394 local terms energy: -134.024067 where: bonds (distance) C4'-P energy: -17.248 bonds (distance) P-C4' energy: -24.834 flat angles C4'-P-C4' energy: -28.659 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -41.449 Dist. restrs. and SS energy: 3.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -496.899967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.899967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.099652 (E_RNA) where: Base-Base interactions energy: -385.399 where: short stacking energy: -139.009 Base-Backbone interact. energy: 2.406 local terms energy: -119.106247 where: bonds (distance) C4'-P energy: -17.827 bonds (distance) P-C4' energy: -16.586 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -14.348 tors. eta vs tors. theta energy: -40.208 Dist. restrs. and SS energy: 5.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -609.826632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.826632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.147100 (E_RNA) where: Base-Base interactions energy: -444.930 where: short stacking energy: -174.584 Base-Backbone interact. energy: -0.000 local terms energy: -165.216742 where: bonds (distance) C4'-P energy: -27.925 bonds (distance) P-C4' energy: -28.684 flat angles C4'-P-C4' energy: -32.869 flat angles P-C4'-P energy: -24.262 tors. eta vs tors. theta energy: -51.478 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -602.583345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.583345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.650610 (E_RNA) where: Base-Base interactions energy: -434.608 where: short stacking energy: -173.460 Base-Backbone interact. energy: -0.041 local terms energy: -168.001382 where: bonds (distance) C4'-P energy: -31.692 bonds (distance) P-C4' energy: -29.152 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -24.946 tors. eta vs tors. theta energy: -50.412 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -600.332368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.332368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.382127 (E_RNA) where: Base-Base interactions energy: -437.851 where: short stacking energy: -170.145 Base-Backbone interact. energy: -0.001 local terms energy: -162.530452 where: bonds (distance) C4'-P energy: -28.614 bonds (distance) P-C4' energy: -29.082 flat angles C4'-P-C4' energy: -36.703 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -47.173 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -606.053963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.053963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.592175 (E_RNA) where: Base-Base interactions energy: -436.084 where: short stacking energy: -168.434 Base-Backbone interact. energy: -0.002 local terms energy: -172.111535 where: bonds (distance) C4'-P energy: -31.539 bonds (distance) P-C4' energy: -31.961 flat angles C4'-P-C4' energy: -32.340 flat angles P-C4'-P energy: -24.690 tors. eta vs tors. theta energy: -51.581 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.606 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -577.831838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.831838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.104673 (E_RNA) where: Base-Base interactions energy: -428.958 where: short stacking energy: -161.944 Base-Backbone interact. energy: -0.005 local terms energy: -149.141261 where: bonds (distance) C4'-P energy: -23.383 bonds (distance) P-C4' energy: -28.412 flat angles C4'-P-C4' energy: -26.855 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -49.001 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -573.779448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.779448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.299028 (E_RNA) where: Base-Base interactions energy: -425.908 where: short stacking energy: -161.135 Base-Backbone interact. energy: -0.025 local terms energy: -148.366390 where: bonds (distance) C4'-P energy: -24.439 bonds (distance) P-C4' energy: -26.027 flat angles C4'-P-C4' energy: -30.950 flat angles P-C4'-P energy: -19.047 tors. eta vs tors. theta energy: -47.903 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -567.855050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.855050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.339820 (E_RNA) where: Base-Base interactions energy: -416.985 where: short stacking energy: -165.139 Base-Backbone interact. energy: -0.000 local terms energy: -151.354371 where: bonds (distance) C4'-P energy: -29.625 bonds (distance) P-C4' energy: -19.875 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: -50.137 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -531.867013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.867013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.589074 (E_RNA) where: Base-Base interactions energy: -390.930 where: short stacking energy: -142.059 Base-Backbone interact. energy: -0.346 local terms energy: -141.312348 where: bonds (distance) C4'-P energy: -20.360 bonds (distance) P-C4' energy: -27.580 flat angles C4'-P-C4' energy: -28.608 flat angles P-C4'-P energy: -24.982 tors. eta vs tors. theta energy: -39.782 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -490.334069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.334069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.939877 (E_RNA) where: Base-Base interactions energy: -368.324 where: short stacking energy: -140.298 Base-Backbone interact. energy: -0.930 local terms energy: -127.685833 where: bonds (distance) C4'-P energy: -24.534 bonds (distance) P-C4' energy: -19.408 flat angles C4'-P-C4' energy: -27.696 flat angles P-C4'-P energy: -21.556 tors. eta vs tors. theta energy: -34.491 Dist. restrs. and SS energy: 6.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -493.850497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.850497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.477249 (E_RNA) where: Base-Base interactions energy: -370.460 where: short stacking energy: -141.120 Base-Backbone interact. energy: 0.265 local terms energy: -124.281395 where: bonds (distance) C4'-P energy: -18.238 bonds (distance) P-C4' energy: -19.540 flat angles C4'-P-C4' energy: -28.673 flat angles P-C4'-P energy: -17.312 tors. eta vs tors. theta energy: -40.518 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -604.293261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.293261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.465432 (E_RNA) where: Base-Base interactions energy: -438.975 where: short stacking energy: -170.318 Base-Backbone interact. energy: -0.157 local terms energy: -165.333567 where: bonds (distance) C4'-P energy: -28.898 bonds (distance) P-C4' energy: -27.502 flat angles C4'-P-C4' energy: -32.605 flat angles P-C4'-P energy: -26.658 tors. eta vs tors. theta energy: -49.671 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -601.607638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.607638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.898904 (E_RNA) where: Base-Base interactions energy: -443.947 where: short stacking energy: -173.167 Base-Backbone interact. energy: -0.041 local terms energy: -157.910482 where: bonds (distance) C4'-P energy: -20.362 bonds (distance) P-C4' energy: -29.394 flat angles C4'-P-C4' energy: -33.659 flat angles P-C4'-P energy: -24.615 tors. eta vs tors. theta energy: -49.880 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -594.375092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.375092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.517229 (E_RNA) where: Base-Base interactions energy: -438.570 where: short stacking energy: -169.017 Base-Backbone interact. energy: -0.000 local terms energy: -155.946666 where: bonds (distance) C4'-P energy: -28.984 bonds (distance) P-C4' energy: -22.549 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -22.098 tors. eta vs tors. theta energy: -51.178 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -592.950609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.950609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.970615 (E_RNA) where: Base-Base interactions energy: -437.048 where: short stacking energy: -169.315 Base-Backbone interact. energy: -0.001 local terms energy: -155.921269 where: bonds (distance) C4'-P energy: -20.606 bonds (distance) P-C4' energy: -28.243 flat angles C4'-P-C4' energy: -33.204 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: -50.309 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -586.789228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.789228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.099493 (E_RNA) where: Base-Base interactions energy: -424.150 where: short stacking energy: -161.296 Base-Backbone interact. energy: -0.000 local terms energy: -162.949185 where: bonds (distance) C4'-P energy: -22.088 bonds (distance) P-C4' energy: -27.481 flat angles C4'-P-C4' energy: -34.094 flat angles P-C4'-P energy: -27.683 tors. eta vs tors. theta energy: -51.604 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -569.870999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.870999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.203544 (E_RNA) where: Base-Base interactions energy: -418.403 where: short stacking energy: -159.644 Base-Backbone interact. energy: -0.000 local terms energy: -151.799732 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -29.833 flat angles C4'-P-C4' energy: -31.353 flat angles P-C4'-P energy: -20.394 tors. eta vs tors. theta energy: -46.022 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -563.376049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.376049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.735986 (E_RNA) where: Base-Base interactions energy: -410.718 where: short stacking energy: -152.927 Base-Backbone interact. energy: -0.041 local terms energy: -152.977343 where: bonds (distance) C4'-P energy: -28.843 bonds (distance) P-C4' energy: -22.150 flat angles C4'-P-C4' energy: -29.653 flat angles P-C4'-P energy: -23.377 tors. eta vs tors. theta energy: -48.955 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -505.070045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.070045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.975855 (E_RNA) where: Base-Base interactions energy: -376.080 where: short stacking energy: -132.491 Base-Backbone interact. energy: -0.099 local terms energy: -129.797470 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -21.824 flat angles C4'-P-C4' energy: -32.031 flat angles P-C4'-P energy: -18.420 tors. eta vs tors. theta energy: -34.624 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -525.305812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.305812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.449932 (E_RNA) where: Base-Base interactions energy: -404.015 where: short stacking energy: -144.214 Base-Backbone interact. energy: 0.747 local terms energy: -122.181262 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -15.662 flat angles C4'-P-C4' energy: -25.010 flat angles P-C4'-P energy: -15.329 tors. eta vs tors. theta energy: -42.243 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -488.688921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.688921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.853032 (E_RNA) where: Base-Base interactions energy: -365.221 where: short stacking energy: -127.017 Base-Backbone interact. energy: 1.582 local terms energy: -126.213888 where: bonds (distance) C4'-P energy: -26.511 bonds (distance) P-C4' energy: -17.669 flat angles C4'-P-C4' energy: -24.740 flat angles P-C4'-P energy: -20.551 tors. eta vs tors. theta energy: -36.743 Dist. restrs. and SS energy: 1.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -609.895304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.895304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.954765 (E_RNA) where: Base-Base interactions energy: -441.618 where: short stacking energy: -168.861 Base-Backbone interact. energy: -0.004 local terms energy: -168.333166 where: bonds (distance) C4'-P energy: -24.861 bonds (distance) P-C4' energy: -34.314 flat angles C4'-P-C4' energy: -35.043 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -52.144 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -598.886032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.886032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.933381 (E_RNA) where: Base-Base interactions energy: -437.344 where: short stacking energy: -168.146 Base-Backbone interact. energy: -0.002 local terms energy: -161.588069 where: bonds (distance) C4'-P energy: -22.300 bonds (distance) P-C4' energy: -29.728 flat angles C4'-P-C4' energy: -33.032 flat angles P-C4'-P energy: -26.916 tors. eta vs tors. theta energy: -49.611 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -592.864674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.864674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.097933 (E_RNA) where: Base-Base interactions energy: -438.303 where: short stacking energy: -169.431 Base-Backbone interact. energy: -0.281 local terms energy: -154.514481 where: bonds (distance) C4'-P energy: -20.695 bonds (distance) P-C4' energy: -27.941 flat angles C4'-P-C4' energy: -30.018 flat angles P-C4'-P energy: -25.635 tors. eta vs tors. theta energy: -50.227 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -578.767316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.767316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.914943 (E_RNA) where: Base-Base interactions energy: -424.984 where: short stacking energy: -162.521 Base-Backbone interact. energy: -0.004 local terms energy: -153.927023 where: bonds (distance) C4'-P energy: -23.511 bonds (distance) P-C4' energy: -31.093 flat angles C4'-P-C4' energy: -31.493 flat angles P-C4'-P energy: -20.690 tors. eta vs tors. theta energy: -47.140 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -582.670546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.670546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.014777 (E_RNA) where: Base-Base interactions energy: -426.053 where: short stacking energy: -166.210 Base-Backbone interact. energy: -0.002 local terms energy: -156.960325 where: bonds (distance) C4'-P energy: -25.997 bonds (distance) P-C4' energy: -23.345 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -25.490 tors. eta vs tors. theta energy: -50.344 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -576.926937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.926937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.547044 (E_RNA) where: Base-Base interactions energy: -419.422 where: short stacking energy: -158.412 Base-Backbone interact. energy: -0.001 local terms energy: -158.123897 where: bonds (distance) C4'-P energy: -30.454 bonds (distance) P-C4' energy: -29.152 flat angles C4'-P-C4' energy: -30.206 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -46.941 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -559.684593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.684593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.885943 (E_RNA) where: Base-Base interactions energy: -411.699 where: short stacking energy: -163.175 Base-Backbone interact. energy: -0.124 local terms energy: -151.119383 where: bonds (distance) C4'-P energy: -29.055 bonds (distance) P-C4' energy: -26.454 flat angles C4'-P-C4' energy: -24.027 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -48.594 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.056 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -501.527593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.527593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.251411 (E_RNA) where: Base-Base interactions energy: -370.311 where: short stacking energy: -137.647 Base-Backbone interact. energy: 0.909 local terms energy: -132.849580 where: bonds (distance) C4'-P energy: -26.191 bonds (distance) P-C4' energy: -22.091 flat angles C4'-P-C4' energy: -24.672 flat angles P-C4'-P energy: -20.071 tors. eta vs tors. theta energy: -39.826 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -477.765646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.765646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.969725 (E_RNA) where: Base-Base interactions energy: -371.397 where: short stacking energy: -131.838 Base-Backbone interact. energy: -0.757 local terms energy: -106.816127 where: bonds (distance) C4'-P energy: -19.409 bonds (distance) P-C4' energy: -19.394 flat angles C4'-P-C4' energy: -15.110 flat angles P-C4'-P energy: -16.434 tors. eta vs tors. theta energy: -36.468 Dist. restrs. and SS energy: 1.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -519.154027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.154027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.522671 (E_RNA) where: Base-Base interactions energy: -388.659 where: short stacking energy: -143.376 Base-Backbone interact. energy: 0.503 local terms energy: -131.367034 where: bonds (distance) C4'-P energy: -18.317 bonds (distance) P-C4' energy: -26.767 flat angles C4'-P-C4' energy: -25.341 flat angles P-C4'-P energy: -19.672 tors. eta vs tors. theta energy: -41.270 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -603.438742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.438742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.660524 (E_RNA) where: Base-Base interactions energy: -448.763 where: short stacking energy: -175.351 Base-Backbone interact. energy: -0.000 local terms energy: -154.897223 where: bonds (distance) C4'-P energy: -24.381 bonds (distance) P-C4' energy: -29.683 flat angles C4'-P-C4' energy: -31.412 flat angles P-C4'-P energy: -19.093 tors. eta vs tors. theta energy: -50.328 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -590.034629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.034629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.197767 (E_RNA) where: Base-Base interactions energy: -429.678 where: short stacking energy: -165.628 Base-Backbone interact. energy: -0.004 local terms energy: -160.516481 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -27.421 flat angles C4'-P-C4' energy: -30.535 flat angles P-C4'-P energy: -25.199 tors. eta vs tors. theta energy: -49.743 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -594.321209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.321209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.437159 (E_RNA) where: Base-Base interactions energy: -430.832 where: short stacking energy: -170.196 Base-Backbone interact. energy: -0.001 local terms energy: -163.604163 where: bonds (distance) C4'-P energy: -28.536 bonds (distance) P-C4' energy: -31.256 flat angles C4'-P-C4' energy: -31.448 flat angles P-C4'-P energy: -23.606 tors. eta vs tors. theta energy: -48.757 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -592.145538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.145538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.514853 (E_RNA) where: Base-Base interactions energy: -430.108 where: short stacking energy: -167.784 Base-Backbone interact. energy: -0.198 local terms energy: -162.209184 where: bonds (distance) C4'-P energy: -26.121 bonds (distance) P-C4' energy: -27.032 flat angles C4'-P-C4' energy: -33.088 flat angles P-C4'-P energy: -25.787 tors. eta vs tors. theta energy: -50.182 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -574.740009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.740009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.020347 (E_RNA) where: Base-Base interactions energy: -417.547 where: short stacking energy: -154.879 Base-Backbone interact. energy: -0.589 local terms energy: -156.884501 where: bonds (distance) C4'-P energy: -26.122 bonds (distance) P-C4' energy: -30.169 flat angles C4'-P-C4' energy: -29.512 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -49.550 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -575.857422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.857422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.068495 (E_RNA) where: Base-Base interactions energy: -422.617 where: short stacking energy: -165.794 Base-Backbone interact. energy: -0.002 local terms energy: -153.449688 where: bonds (distance) C4'-P energy: -17.624 bonds (distance) P-C4' energy: -27.751 flat angles C4'-P-C4' energy: -31.711 flat angles P-C4'-P energy: -26.514 tors. eta vs tors. theta energy: -49.851 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -573.226350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.226350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.781063 (E_RNA) where: Base-Base interactions energy: -430.700 where: short stacking energy: -169.703 Base-Backbone interact. energy: -0.012 local terms energy: -143.069611 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -28.491 flat angles C4'-P-C4' energy: -25.296 flat angles P-C4'-P energy: -16.974 tors. eta vs tors. theta energy: -48.439 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -510.697870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.697870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.866102 (E_RNA) where: Base-Base interactions energy: -372.875 where: short stacking energy: -134.889 Base-Backbone interact. energy: -0.501 local terms energy: -140.490154 where: bonds (distance) C4'-P energy: -29.030 bonds (distance) P-C4' energy: -24.583 flat angles C4'-P-C4' energy: -27.652 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: -37.271 Dist. restrs. and SS energy: 3.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -498.105068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.105068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.363461 (E_RNA) where: Base-Base interactions energy: -369.793 where: short stacking energy: -135.230 Base-Backbone interact. energy: -0.712 local terms energy: -128.859110 where: bonds (distance) C4'-P energy: -21.460 bonds (distance) P-C4' energy: -30.716 flat angles C4'-P-C4' energy: -24.919 flat angles P-C4'-P energy: -15.887 tors. eta vs tors. theta energy: -35.877 Dist. restrs. and SS energy: 1.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -501.490094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.490094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.755246 (E_RNA) where: Base-Base interactions energy: -384.260 where: short stacking energy: -140.962 Base-Backbone interact. energy: -0.243 local terms energy: -117.252073 where: bonds (distance) C4'-P energy: -20.318 bonds (distance) P-C4' energy: -18.492 flat angles C4'-P-C4' energy: -26.235 flat angles P-C4'-P energy: -12.679 tors. eta vs tors. theta energy: -39.528 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -619.007314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.007314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.110653 (E_RNA) where: Base-Base interactions energy: -451.636 where: short stacking energy: -171.960 Base-Backbone interact. energy: -0.000 local terms energy: -167.474274 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -33.855 flat angles C4'-P-C4' energy: -34.642 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -48.214 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -605.105180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.105180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.264181 (E_RNA) where: Base-Base interactions energy: -446.513 where: short stacking energy: -171.083 Base-Backbone interact. energy: -0.004 local terms energy: -158.746906 where: bonds (distance) C4'-P energy: -28.533 bonds (distance) P-C4' energy: -28.286 flat angles C4'-P-C4' energy: -32.677 flat angles P-C4'-P energy: -21.060 tors. eta vs tors. theta energy: -48.190 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -593.708100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.708100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.877922 (E_RNA) where: Base-Base interactions energy: -437.684 where: short stacking energy: -166.990 Base-Backbone interact. energy: -0.290 local terms energy: -157.410124 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -27.348 flat angles C4'-P-C4' energy: -32.235 flat angles P-C4'-P energy: -26.641 tors. eta vs tors. theta energy: -48.246 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.506 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -581.212031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.212031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.774933 (E_RNA) where: Base-Base interactions energy: -430.132 where: short stacking energy: -170.098 Base-Backbone interact. energy: -0.016 local terms energy: -151.626373 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -27.303 flat angles C4'-P-C4' energy: -29.855 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -49.768 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -569.277565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.277565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.249085 (E_RNA) where: Base-Base interactions energy: -413.976 where: short stacking energy: -162.466 Base-Backbone interact. energy: -0.049 local terms energy: -156.224572 where: bonds (distance) C4'-P energy: -27.477 bonds (distance) P-C4' energy: -28.146 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -17.924 tors. eta vs tors. theta energy: -50.302 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -574.889052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.889052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.170706 (E_RNA) where: Base-Base interactions energy: -417.558 where: short stacking energy: -158.109 Base-Backbone interact. energy: -0.001 local terms energy: -158.023351 where: bonds (distance) C4'-P energy: -29.170 bonds (distance) P-C4' energy: -23.627 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -49.919 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -578.668641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.668641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.248110 (E_RNA) where: Base-Base interactions energy: -427.014 where: short stacking energy: -163.956 Base-Backbone interact. energy: -0.002 local terms energy: -152.232005 where: bonds (distance) C4'-P energy: -29.497 bonds (distance) P-C4' energy: -21.676 flat angles C4'-P-C4' energy: -33.442 flat angles P-C4'-P energy: -17.803 tors. eta vs tors. theta energy: -49.813 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -500.891759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.891759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.977078 (E_RNA) where: Base-Base interactions energy: -371.405 where: short stacking energy: -142.596 Base-Backbone interact. energy: -0.033 local terms energy: -133.539438 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -25.214 flat angles C4'-P-C4' energy: -29.659 flat angles P-C4'-P energy: -17.703 tors. eta vs tors. theta energy: -38.011 Dist. restrs. and SS energy: 4.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -504.658181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.658181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.036387 (E_RNA) where: Base-Base interactions energy: -370.283 where: short stacking energy: -130.566 Base-Backbone interact. energy: -0.184 local terms energy: -134.569056 where: bonds (distance) C4'-P energy: -27.252 bonds (distance) P-C4' energy: -32.679 flat angles C4'-P-C4' energy: -17.602 flat angles P-C4'-P energy: -19.484 tors. eta vs tors. theta energy: -37.552 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -494.760483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.760483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.077935 (E_RNA) where: Base-Base interactions energy: -361.506 where: short stacking energy: -134.093 Base-Backbone interact. energy: -0.917 local terms energy: -136.655000 where: bonds (distance) C4'-P energy: -25.774 bonds (distance) P-C4' energy: -21.921 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -19.709 tors. eta vs tors. theta energy: -39.424 Dist. restrs. and SS energy: 4.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -605.678746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.678746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.747327 (E_RNA) where: Base-Base interactions energy: -446.902 where: short stacking energy: -171.024 Base-Backbone interact. energy: -0.168 local terms energy: -159.692359 where: bonds (distance) C4'-P energy: -22.598 bonds (distance) P-C4' energy: -27.549 flat angles C4'-P-C4' energy: -30.526 flat angles P-C4'-P energy: -28.831 tors. eta vs tors. theta energy: -50.187 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.015 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -599.086996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.086996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.235364 (E_RNA) where: Base-Base interactions energy: -442.454 where: short stacking energy: -169.895 Base-Backbone interact. energy: -0.002 local terms energy: -156.779890 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -28.869 flat angles C4'-P-C4' energy: -32.893 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -50.404 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -585.975964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.975964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.271470 (E_RNA) where: Base-Base interactions energy: -428.250 where: short stacking energy: -164.978 Base-Backbone interact. energy: -0.001 local terms energy: -158.020071 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -22.211 flat angles C4'-P-C4' energy: -35.563 flat angles P-C4'-P energy: -25.365 tors. eta vs tors. theta energy: -50.766 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -582.468799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.468799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.484008 (E_RNA) where: Base-Base interactions energy: -425.302 where: short stacking energy: -158.822 Base-Backbone interact. energy: -0.003 local terms energy: -157.179421 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -26.365 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -25.706 tors. eta vs tors. theta energy: -50.182 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -584.271108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.271108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.420759 (E_RNA) where: Base-Base interactions energy: -423.927 where: short stacking energy: -165.844 Base-Backbone interact. energy: -0.002 local terms energy: -160.492267 where: bonds (distance) C4'-P energy: -27.697 bonds (distance) P-C4' energy: -31.842 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -48.956 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -571.229192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.229192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.501969 (E_RNA) where: Base-Base interactions energy: -425.902 where: short stacking energy: -166.128 Base-Backbone interact. energy: -0.002 local terms energy: -145.598024 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -30.634 flat angles C4'-P-C4' energy: -25.703 flat angles P-C4'-P energy: -17.101 tors. eta vs tors. theta energy: -48.025 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -568.696644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.696644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.085771 (E_RNA) where: Base-Base interactions energy: -421.408 where: short stacking energy: -163.446 Base-Backbone interact. energy: 1.075 local terms energy: -148.752812 where: bonds (distance) C4'-P energy: -25.292 bonds (distance) P-C4' energy: -21.927 flat angles C4'-P-C4' energy: -29.785 flat angles P-C4'-P energy: -21.988 tors. eta vs tors. theta energy: -49.761 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -525.617380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.617380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.092307 (E_RNA) where: Base-Base interactions energy: -394.352 where: short stacking energy: -149.184 Base-Backbone interact. energy: -0.235 local terms energy: -131.505392 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -27.831 flat angles C4'-P-C4' energy: -24.958 flat angles P-C4'-P energy: -14.526 tors. eta vs tors. theta energy: -40.974 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -491.554525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.554525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.687832 (E_RNA) where: Base-Base interactions energy: -357.747 where: short stacking energy: -132.186 Base-Backbone interact. energy: 1.143 local terms energy: -137.083024 where: bonds (distance) C4'-P energy: -23.011 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -30.117 flat angles P-C4'-P energy: -19.176 tors. eta vs tors. theta energy: -37.218 Dist. restrs. and SS energy: 2.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -508.671904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.671904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.131591 (E_RNA) where: Base-Base interactions energy: -367.575 where: short stacking energy: -136.609 Base-Backbone interact. energy: 0.157 local terms energy: -143.713658 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -26.920 flat angles C4'-P-C4' energy: -28.715 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -41.043 Dist. restrs. and SS energy: 2.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -612.892591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.892591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.013521 (E_RNA) where: Base-Base interactions energy: -448.715 where: short stacking energy: -176.141 Base-Backbone interact. energy: -0.000 local terms energy: -165.064047 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -29.248 flat angles C4'-P-C4' energy: -33.439 flat angles P-C4'-P energy: -26.238 tors. eta vs tors. theta energy: -51.532 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.766 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -600.502456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.502456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.746394 (E_RNA) where: Base-Base interactions energy: -437.615 where: short stacking energy: -172.576 Base-Backbone interact. energy: -0.001 local terms energy: -163.130381 where: bonds (distance) C4'-P energy: -23.558 bonds (distance) P-C4' energy: -29.286 flat angles C4'-P-C4' energy: -34.023 flat angles P-C4'-P energy: -28.258 tors. eta vs tors. theta energy: -48.005 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -588.932532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.932532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.135447 (E_RNA) where: Base-Base interactions energy: -428.313 where: short stacking energy: -167.323 Base-Backbone interact. energy: -0.002 local terms energy: -161.253660 where: bonds (distance) C4'-P energy: -22.949 bonds (distance) P-C4' energy: -32.518 flat angles C4'-P-C4' energy: -31.261 flat angles P-C4'-P energy: -26.818 tors. eta vs tors. theta energy: -47.708 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -579.617479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.617479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.699558 (E_RNA) where: Base-Base interactions energy: -424.994 where: short stacking energy: -164.568 Base-Backbone interact. energy: -0.295 local terms energy: -154.410870 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -24.563 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -27.706 tors. eta vs tors. theta energy: -48.781 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -587.681312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.681312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.966541 (E_RNA) where: Base-Base interactions energy: -434.689 where: short stacking energy: -166.221 Base-Backbone interact. energy: -0.001 local terms energy: -153.276145 where: bonds (distance) C4'-P energy: -24.452 bonds (distance) P-C4' energy: -24.516 flat angles C4'-P-C4' energy: -34.705 flat angles P-C4'-P energy: -20.284 tors. eta vs tors. theta energy: -49.319 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -568.199967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.199967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.363442 (E_RNA) where: Base-Base interactions energy: -420.574 where: short stacking energy: -161.680 Base-Backbone interact. energy: -1.273 local terms energy: -146.516934 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -27.520 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -47.309 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -571.668031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.668031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.093933 (E_RNA) where: Base-Base interactions energy: -422.964 where: short stacking energy: -161.763 Base-Backbone interact. energy: -0.003 local terms energy: -149.126984 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -28.855 flat angles C4'-P-C4' energy: -27.461 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -49.357 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -511.783249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.783249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.432767 (E_RNA) where: Base-Base interactions energy: -382.831 where: short stacking energy: -140.270 Base-Backbone interact. energy: -0.003 local terms energy: -130.598562 where: bonds (distance) C4'-P energy: -20.641 bonds (distance) P-C4' energy: -28.907 flat angles C4'-P-C4' energy: -21.354 flat angles P-C4'-P energy: -18.061 tors. eta vs tors. theta energy: -41.635 Dist. restrs. and SS energy: 1.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -509.869103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.869103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.488745 (E_RNA) where: Base-Base interactions energy: -385.846 where: short stacking energy: -144.918 Base-Backbone interact. energy: 1.830 local terms energy: -126.472189 where: bonds (distance) C4'-P energy: -28.230 bonds (distance) P-C4' energy: -17.613 flat angles C4'-P-C4' energy: -21.654 flat angles P-C4'-P energy: -18.460 tors. eta vs tors. theta energy: -40.515 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -483.723303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.723303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.231858 (E_RNA) where: Base-Base interactions energy: -357.456 where: short stacking energy: -133.917 Base-Backbone interact. energy: 1.978 local terms energy: -132.754600 where: bonds (distance) C4'-P energy: -17.900 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -30.918 flat angles P-C4'-P energy: -23.251 tors. eta vs tors. theta energy: -34.657 Dist. restrs. and SS energy: 4.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -611.467788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.467788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.593604 (E_RNA) where: Base-Base interactions energy: -445.595 where: short stacking energy: -172.915 Base-Backbone interact. energy: -0.001 local terms energy: -165.997411 where: bonds (distance) C4'-P energy: -29.933 bonds (distance) P-C4' energy: -29.533 flat angles C4'-P-C4' energy: -33.093 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -49.442 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -592.658201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.658201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.250547 (E_RNA) where: Base-Base interactions energy: -425.236 where: short stacking energy: -165.613 Base-Backbone interact. energy: -0.240 local terms energy: -167.774259 where: bonds (distance) C4'-P energy: -32.344 bonds (distance) P-C4' energy: -26.541 flat angles C4'-P-C4' energy: -32.778 flat angles P-C4'-P energy: -27.044 tors. eta vs tors. theta energy: -49.068 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -593.076472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.076472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.277993 (E_RNA) where: Base-Base interactions energy: -438.638 where: short stacking energy: -166.155 Base-Backbone interact. energy: -0.006 local terms energy: -154.633899 where: bonds (distance) C4'-P energy: -22.561 bonds (distance) P-C4' energy: -23.956 flat angles C4'-P-C4' energy: -32.465 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -52.122 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -591.368485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.368485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.718025 (E_RNA) where: Base-Base interactions energy: -439.421 where: short stacking energy: -169.617 Base-Backbone interact. energy: -0.006 local terms energy: -152.291264 where: bonds (distance) C4'-P energy: -21.624 bonds (distance) P-C4' energy: -28.912 flat angles C4'-P-C4' energy: -30.618 flat angles P-C4'-P energy: -22.465 tors. eta vs tors. theta energy: -48.672 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -588.466655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.466655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.595193 (E_RNA) where: Base-Base interactions energy: -433.325 where: short stacking energy: -164.577 Base-Backbone interact. energy: -0.000 local terms energy: -155.798111 where: bonds (distance) C4'-P energy: -29.508 bonds (distance) P-C4' energy: -24.509 flat angles C4'-P-C4' energy: -31.593 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -48.998 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.528 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -578.521740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.521740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.754563 (E_RNA) where: Base-Base interactions energy: -424.995 where: short stacking energy: -158.374 Base-Backbone interact. energy: -0.005 local terms energy: -153.754334 where: bonds (distance) C4'-P energy: -26.292 bonds (distance) P-C4' energy: -29.282 flat angles C4'-P-C4' energy: -31.599 flat angles P-C4'-P energy: -17.137 tors. eta vs tors. theta energy: -49.444 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -552.498052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.498052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.686992 (E_RNA) where: Base-Base interactions energy: -416.955 where: short stacking energy: -161.047 Base-Backbone interact. energy: -0.041 local terms energy: -135.691492 where: bonds (distance) C4'-P energy: -18.156 bonds (distance) P-C4' energy: -20.812 flat angles C4'-P-C4' energy: -28.601 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: -45.704 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -530.974067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.974067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.723472 (E_RNA) where: Base-Base interactions energy: -389.139 where: short stacking energy: -145.374 Base-Backbone interact. energy: 0.660 local terms energy: -143.244358 where: bonds (distance) C4'-P energy: -23.683 bonds (distance) P-C4' energy: -31.552 flat angles C4'-P-C4' energy: -28.766 flat angles P-C4'-P energy: -16.712 tors. eta vs tors. theta energy: -42.531 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -525.714988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.714988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.966266 (E_RNA) where: Base-Base interactions energy: -391.246 where: short stacking energy: -145.103 Base-Backbone interact. energy: -0.006 local terms energy: -134.714480 where: bonds (distance) C4'-P energy: -20.092 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -24.597 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -44.879 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -483.886398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.886398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.068563 (E_RNA) where: Base-Base interactions energy: -362.313 where: short stacking energy: -129.925 Base-Backbone interact. energy: -1.083 local terms energy: -121.672239 where: bonds (distance) C4'-P energy: -24.424 bonds (distance) P-C4' energy: -20.544 flat angles C4'-P-C4' energy: -19.094 flat angles P-C4'-P energy: -20.394 tors. eta vs tors. theta energy: -37.216 Dist. restrs. and SS energy: 1.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -607.671346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.671346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.802221 (E_RNA) where: Base-Base interactions energy: -450.801 where: short stacking energy: -175.190 Base-Backbone interact. energy: -0.004 local terms energy: -156.997093 where: bonds (distance) C4'-P energy: -21.753 bonds (distance) P-C4' energy: -27.274 flat angles C4'-P-C4' energy: -32.488 flat angles P-C4'-P energy: -23.746 tors. eta vs tors. theta energy: -51.735 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -596.466882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.466882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.590214 (E_RNA) where: Base-Base interactions energy: -438.399 where: short stacking energy: -172.167 Base-Backbone interact. energy: -0.002 local terms energy: -158.189000 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -31.090 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -24.886 tors. eta vs tors. theta energy: -46.540 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -584.616077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.616077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.820634 (E_RNA) where: Base-Base interactions energy: -429.654 where: short stacking energy: -162.447 Base-Backbone interact. energy: -0.006 local terms energy: -155.360052 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -48.690 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -592.199452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.199452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.265990 (E_RNA) where: Base-Base interactions energy: -431.042 where: short stacking energy: -168.577 Base-Backbone interact. energy: -0.239 local terms energy: -160.985255 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -31.942 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -21.164 tors. eta vs tors. theta energy: -51.555 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -586.720262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.720262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.619482 (E_RNA) where: Base-Base interactions energy: -429.405 where: short stacking energy: -168.690 Base-Backbone interact. energy: -0.001 local terms energy: -158.212729 where: bonds (distance) C4'-P energy: -26.282 bonds (distance) P-C4' energy: -26.155 flat angles C4'-P-C4' energy: -32.902 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -48.157 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -587.368657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.368657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.750591 (E_RNA) where: Base-Base interactions energy: -428.136 where: short stacking energy: -171.847 Base-Backbone interact. energy: -0.002 local terms energy: -160.201637 where: bonds (distance) C4'-P energy: -28.786 bonds (distance) P-C4' energy: -26.080 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -21.707 tors. eta vs tors. theta energy: -51.747 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.590 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -564.944889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.944889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.287914 (E_RNA) where: Base-Base interactions energy: -424.776 where: short stacking energy: -161.160 Base-Backbone interact. energy: 2.028 local terms energy: -142.539221 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -26.273 flat angles C4'-P-C4' energy: -28.842 flat angles P-C4'-P energy: -13.443 tors. eta vs tors. theta energy: -50.648 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -519.230413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.230413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.051927 (E_RNA) where: Base-Base interactions energy: -389.633 where: short stacking energy: -147.212 Base-Backbone interact. energy: 2.706 local terms energy: -133.303856 where: bonds (distance) C4'-P energy: -19.140 bonds (distance) P-C4' energy: -27.658 flat angles C4'-P-C4' energy: -27.790 flat angles P-C4'-P energy: -17.609 tors. eta vs tors. theta energy: -41.107 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -536.922028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.922028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.607902 (E_RNA) where: Base-Base interactions energy: -396.931 where: short stacking energy: -153.314 Base-Backbone interact. energy: -0.177 local terms energy: -140.500348 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -23.954 flat angles C4'-P-C4' energy: -26.711 flat angles P-C4'-P energy: -21.011 tors. eta vs tors. theta energy: -45.074 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -471.369239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.369239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.144052 (E_RNA) where: Base-Base interactions energy: -338.034 where: short stacking energy: -125.507 Base-Backbone interact. energy: -1.171 local terms energy: -136.938482 where: bonds (distance) C4'-P energy: -28.458 bonds (distance) P-C4' energy: -26.310 flat angles C4'-P-C4' energy: -23.324 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -35.941 Dist. restrs. and SS energy: 4.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -607.752355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.752355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.894077 (E_RNA) where: Base-Base interactions energy: -455.280 where: short stacking energy: -178.098 Base-Backbone interact. energy: -0.002 local terms energy: -152.612221 where: bonds (distance) C4'-P energy: -26.230 bonds (distance) P-C4' energy: -24.564 flat angles C4'-P-C4' energy: -32.582 flat angles P-C4'-P energy: -21.860 tors. eta vs tors. theta energy: -47.375 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -599.115613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.115613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.159644 (E_RNA) where: Base-Base interactions energy: -439.035 where: short stacking energy: -167.884 Base-Backbone interact. energy: -0.000 local terms energy: -160.124348 where: bonds (distance) C4'-P energy: -27.215 bonds (distance) P-C4' energy: -30.274 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -47.847 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -590.367528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.367528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.718696 (E_RNA) where: Base-Base interactions energy: -432.125 where: short stacking energy: -166.447 Base-Backbone interact. energy: -0.005 local terms energy: -158.588061 where: bonds (distance) C4'-P energy: -30.648 bonds (distance) P-C4' energy: -23.723 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -49.288 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -593.832464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.832464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.315486 (E_RNA) where: Base-Base interactions energy: -437.079 where: short stacking energy: -170.065 Base-Backbone interact. energy: -0.004 local terms energy: -157.232730 where: bonds (distance) C4'-P energy: -28.889 bonds (distance) P-C4' energy: -22.846 flat angles C4'-P-C4' energy: -29.747 flat angles P-C4'-P energy: -25.170 tors. eta vs tors. theta energy: -50.581 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -585.219284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.219284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.354259 (E_RNA) where: Base-Base interactions energy: -427.867 where: short stacking energy: -163.416 Base-Backbone interact. energy: -0.042 local terms energy: -157.445500 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -27.171 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -27.216 tors. eta vs tors. theta energy: -48.550 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -578.200973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.200973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.429842 (E_RNA) where: Base-Base interactions energy: -430.460 where: short stacking energy: -164.127 Base-Backbone interact. energy: -0.005 local terms energy: -147.965242 where: bonds (distance) C4'-P energy: -24.324 bonds (distance) P-C4' energy: -19.334 flat angles C4'-P-C4' energy: -30.544 flat angles P-C4'-P energy: -25.016 tors. eta vs tors. theta energy: -48.748 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -564.917015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.917015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.053084 (E_RNA) where: Base-Base interactions energy: -421.167 where: short stacking energy: -157.872 Base-Backbone interact. energy: -0.006 local terms energy: -143.879647 where: bonds (distance) C4'-P energy: -22.998 bonds (distance) P-C4' energy: -29.177 flat angles C4'-P-C4' energy: -26.600 flat angles P-C4'-P energy: -18.763 tors. eta vs tors. theta energy: -46.342 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -560.141619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.141619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.264773 (E_RNA) where: Base-Base interactions energy: -421.277 where: short stacking energy: -161.568 Base-Backbone interact. energy: -0.167 local terms energy: -138.821738 where: bonds (distance) C4'-P energy: -15.103 bonds (distance) P-C4' energy: -26.589 flat angles C4'-P-C4' energy: -26.199 flat angles P-C4'-P energy: -25.053 tors. eta vs tors. theta energy: -45.878 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -508.925137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.925137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.541343 (E_RNA) where: Base-Base interactions energy: -381.258 where: short stacking energy: -137.419 Base-Backbone interact. energy: -0.343 local terms energy: -127.939937 where: bonds (distance) C4'-P energy: -14.576 bonds (distance) P-C4' energy: -22.587 flat angles C4'-P-C4' energy: -30.504 flat angles P-C4'-P energy: -19.855 tors. eta vs tors. theta energy: -40.418 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -492.056132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.056132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.124824 (E_RNA) where: Base-Base interactions energy: -357.666 where: short stacking energy: -131.756 Base-Backbone interact. energy: 2.144 local terms energy: -137.602610 where: bonds (distance) C4'-P energy: -26.757 bonds (distance) P-C4' energy: -25.126 flat angles C4'-P-C4' energy: -24.692 flat angles P-C4'-P energy: -21.375 tors. eta vs tors. theta energy: -39.653 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -610.595316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.595316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.746848 (E_RNA) where: Base-Base interactions energy: -448.686 where: short stacking energy: -173.603 Base-Backbone interact. energy: -0.124 local terms energy: -161.936343 where: bonds (distance) C4'-P energy: -27.679 bonds (distance) P-C4' energy: -26.182 flat angles C4'-P-C4' energy: -32.525 flat angles P-C4'-P energy: -25.975 tors. eta vs tors. theta energy: -49.575 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -605.741835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.741835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.024751 (E_RNA) where: Base-Base interactions energy: -444.863 where: short stacking energy: -170.107 Base-Backbone interact. energy: -0.000 local terms energy: -161.161730 where: bonds (distance) C4'-P energy: -29.115 bonds (distance) P-C4' energy: -20.859 flat angles C4'-P-C4' energy: -31.951 flat angles P-C4'-P energy: -28.905 tors. eta vs tors. theta energy: -50.331 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -601.757896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.757896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.944609 (E_RNA) where: Base-Base interactions energy: -444.503 where: short stacking energy: -173.673 Base-Backbone interact. energy: 0.883 local terms energy: -158.324193 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -32.105 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -50.803 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -582.981740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.981740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.340721 (E_RNA) where: Base-Base interactions energy: -432.084 where: short stacking energy: -168.369 Base-Backbone interact. energy: -0.046 local terms energy: -151.210867 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -28.763 flat angles P-C4'-P energy: -23.191 tors. eta vs tors. theta energy: -47.878 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -582.891713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.891713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.107538 (E_RNA) where: Base-Base interactions energy: -430.143 where: short stacking energy: -168.090 Base-Backbone interact. energy: -0.004 local terms energy: -153.711451 where: bonds (distance) C4'-P energy: -21.611 bonds (distance) P-C4' energy: -28.662 flat angles C4'-P-C4' energy: -31.647 flat angles P-C4'-P energy: -21.156 tors. eta vs tors. theta energy: -50.637 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.750 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -578.361164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.361164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.524984 (E_RNA) where: Base-Base interactions energy: -432.831 where: short stacking energy: -167.933 Base-Backbone interact. energy: -0.016 local terms energy: -145.678329 where: bonds (distance) C4'-P energy: -18.381 bonds (distance) P-C4' energy: -27.714 flat angles C4'-P-C4' energy: -30.215 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -49.195 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -558.015701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.015701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.165731 (E_RNA) where: Base-Base interactions energy: -416.314 where: short stacking energy: -160.699 Base-Backbone interact. energy: -0.042 local terms energy: -141.810109 where: bonds (distance) C4'-P energy: -21.082 bonds (distance) P-C4' energy: -24.219 flat angles C4'-P-C4' energy: -28.083 flat angles P-C4'-P energy: -21.257 tors. eta vs tors. theta energy: -47.168 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -566.732581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.732581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.086266 (E_RNA) where: Base-Base interactions energy: -420.971 where: short stacking energy: -162.979 Base-Backbone interact. energy: -0.001 local terms energy: -146.114432 where: bonds (distance) C4'-P energy: -18.513 bonds (distance) P-C4' energy: -31.539 flat angles C4'-P-C4' energy: -29.667 flat angles P-C4'-P energy: -18.333 tors. eta vs tors. theta energy: -48.062 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -510.887411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.887411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.313662 (E_RNA) where: Base-Base interactions energy: -388.844 where: short stacking energy: -150.694 Base-Backbone interact. energy: -0.977 local terms energy: -121.492518 where: bonds (distance) C4'-P energy: -24.971 bonds (distance) P-C4' energy: -20.603 flat angles C4'-P-C4' energy: -20.702 flat angles P-C4'-P energy: -18.596 tors. eta vs tors. theta energy: -36.620 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -486.285247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.285247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.566499 (E_RNA) where: Base-Base interactions energy: -356.469 where: short stacking energy: -132.877 Base-Backbone interact. energy: -0.183 local terms energy: -130.915006 where: bonds (distance) C4'-P energy: -21.182 bonds (distance) P-C4' energy: -28.540 flat angles C4'-P-C4' energy: -29.357 flat angles P-C4'-P energy: -12.514 tors. eta vs tors. theta energy: -39.321 Dist. restrs. and SS energy: 1.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -606.846483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.846483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.045624 (E_RNA) where: Base-Base interactions energy: -443.593 where: short stacking energy: -174.293 Base-Backbone interact. energy: -0.001 local terms energy: -163.452363 where: bonds (distance) C4'-P energy: -28.798 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -33.774 flat angles P-C4'-P energy: -25.678 tors. eta vs tors. theta energy: -49.784 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -594.847065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.847065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.977841 (E_RNA) where: Base-Base interactions energy: -434.746 where: short stacking energy: -167.770 Base-Backbone interact. energy: -0.006 local terms energy: -160.225336 where: bonds (distance) C4'-P energy: -25.500 bonds (distance) P-C4' energy: -30.429 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -49.638 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -593.241577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.241577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.426390 (E_RNA) where: Base-Base interactions energy: -439.669 where: short stacking energy: -171.079 Base-Backbone interact. energy: -0.001 local terms energy: -153.756319 where: bonds (distance) C4'-P energy: -32.205 bonds (distance) P-C4' energy: -23.050 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -47.331 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -581.593426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.593426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.740949 (E_RNA) where: Base-Base interactions energy: -425.311 where: short stacking energy: -164.182 Base-Backbone interact. energy: 0.497 local terms energy: -156.972777 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -23.186 flat angles C4'-P-C4' energy: -32.893 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -50.765 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -578.450013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.450013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.781721 (E_RNA) where: Base-Base interactions energy: -420.466 where: short stacking energy: -163.450 Base-Backbone interact. energy: -0.001 local terms energy: -158.314837 where: bonds (distance) C4'-P energy: -26.358 bonds (distance) P-C4' energy: -22.809 flat angles C4'-P-C4' energy: -32.703 flat angles P-C4'-P energy: -25.614 tors. eta vs tors. theta energy: -50.832 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -561.823949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.823949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.994037 (E_RNA) where: Base-Base interactions energy: -418.170 where: short stacking energy: -158.641 Base-Backbone interact. energy: -0.008 local terms energy: -143.816593 where: bonds (distance) C4'-P energy: -27.115 bonds (distance) P-C4' energy: -21.015 flat angles C4'-P-C4' energy: -29.009 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -47.028 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -581.795382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.795382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.214663 (E_RNA) where: Base-Base interactions energy: -424.739 where: short stacking energy: -167.352 Base-Backbone interact. energy: -0.001 local terms energy: -157.474769 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -31.351 flat angles C4'-P-C4' energy: -29.421 flat angles P-C4'-P energy: -20.818 tors. eta vs tors. theta energy: -49.860 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -572.762100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.762100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.939348 (E_RNA) where: Base-Base interactions energy: -425.655 where: short stacking energy: -167.346 Base-Backbone interact. energy: -0.005 local terms energy: -147.278971 where: bonds (distance) C4'-P energy: -18.593 bonds (distance) P-C4' energy: -25.023 flat angles C4'-P-C4' energy: -32.633 flat angles P-C4'-P energy: -20.253 tors. eta vs tors. theta energy: -50.778 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -503.265022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.265022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.956894 (E_RNA) where: Base-Base interactions energy: -383.548 where: short stacking energy: -140.849 Base-Backbone interact. energy: 0.601 local terms energy: -121.010090 where: bonds (distance) C4'-P energy: -16.923 bonds (distance) P-C4' energy: -18.853 flat angles C4'-P-C4' energy: -24.393 flat angles P-C4'-P energy: -22.218 tors. eta vs tors. theta energy: -38.624 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -491.167468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.167468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.558826 (E_RNA) where: Base-Base interactions energy: -366.922 where: short stacking energy: -132.087 Base-Backbone interact. energy: -0.508 local terms energy: -124.128250 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -22.686 flat angles C4'-P-C4' energy: -23.896 flat angles P-C4'-P energy: -16.412 tors. eta vs tors. theta energy: -38.471 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -608.797726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.797726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.001258 (E_RNA) where: Base-Base interactions energy: -449.285 where: short stacking energy: -174.580 Base-Backbone interact. energy: -0.001 local terms energy: -159.715699 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -28.309 flat angles C4'-P-C4' energy: -35.140 flat angles P-C4'-P energy: -24.938 tors. eta vs tors. theta energy: -48.217 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -597.458674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.458674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.628867 (E_RNA) where: Base-Base interactions energy: -443.895 where: short stacking energy: -168.860 Base-Backbone interact. energy: -0.008 local terms energy: -153.726184 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -27.433 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -48.381 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -592.378250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.378250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.508351 (E_RNA) where: Base-Base interactions energy: -443.662 where: short stacking energy: -172.497 Base-Backbone interact. energy: -0.750 local terms energy: -148.095885 where: bonds (distance) C4'-P energy: -27.131 bonds (distance) P-C4' energy: -21.494 flat angles C4'-P-C4' energy: -27.417 flat angles P-C4'-P energy: -20.760 tors. eta vs tors. theta energy: -51.294 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -584.562022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.562022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.798824 (E_RNA) where: Base-Base interactions energy: -426.688 where: short stacking energy: -163.986 Base-Backbone interact. energy: -0.000 local terms energy: -158.110154 where: bonds (distance) C4'-P energy: -28.030 bonds (distance) P-C4' energy: -25.331 flat angles C4'-P-C4' energy: -32.326 flat angles P-C4'-P energy: -22.880 tors. eta vs tors. theta energy: -49.543 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -582.114701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.114701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.465603 (E_RNA) where: Base-Base interactions energy: -428.967 where: short stacking energy: -164.889 Base-Backbone interact. energy: -0.003 local terms energy: -153.495414 where: bonds (distance) C4'-P energy: -24.842 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -34.036 flat angles P-C4'-P energy: -20.426 tors. eta vs tors. theta energy: -50.417 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -579.485823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.485823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.930107 (E_RNA) where: Base-Base interactions energy: -413.687 where: short stacking energy: -157.885 Base-Backbone interact. energy: -0.001 local terms energy: -166.242834 where: bonds (distance) C4'-P energy: -29.936 bonds (distance) P-C4' energy: -28.935 flat angles C4'-P-C4' energy: -32.629 flat angles P-C4'-P energy: -24.584 tors. eta vs tors. theta energy: -50.160 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -570.155895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.155895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.472535 (E_RNA) where: Base-Base interactions energy: -413.224 where: short stacking energy: -156.519 Base-Backbone interact. energy: -0.002 local terms energy: -157.247137 where: bonds (distance) C4'-P energy: -25.911 bonds (distance) P-C4' energy: -32.281 flat angles C4'-P-C4' energy: -30.026 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -47.717 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -565.236920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.236920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.471118 (E_RNA) where: Base-Base interactions energy: -413.589 where: short stacking energy: -153.005 Base-Backbone interact. energy: -0.002 local terms energy: -151.880322 where: bonds (distance) C4'-P energy: -27.532 bonds (distance) P-C4' energy: -23.329 flat angles C4'-P-C4' energy: -26.643 flat angles P-C4'-P energy: -25.359 tors. eta vs tors. theta energy: -49.017 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -495.649129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.649129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.549237 (E_RNA) where: Base-Base interactions energy: -371.719 where: short stacking energy: -137.686 Base-Backbone interact. energy: -0.367 local terms energy: -126.462878 where: bonds (distance) C4'-P energy: -17.748 bonds (distance) P-C4' energy: -23.016 flat angles C4'-P-C4' energy: -23.874 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -37.938 Dist. restrs. and SS energy: 2.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -507.115613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.115613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.297979 (E_RNA) where: Base-Base interactions energy: -373.431 where: short stacking energy: -134.186 Base-Backbone interact. energy: -0.063 local terms energy: -134.804186 where: bonds (distance) C4'-P energy: -19.676 bonds (distance) P-C4' energy: -26.032 flat angles C4'-P-C4' energy: -28.574 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -37.294 Dist. restrs. and SS energy: 1.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -614.816090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.816090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.940546 (E_RNA) where: Base-Base interactions energy: -450.485 where: short stacking energy: -175.451 Base-Backbone interact. energy: -0.001 local terms energy: -164.454779 where: bonds (distance) C4'-P energy: -30.338 bonds (distance) P-C4' energy: -26.280 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -51.124 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -599.927096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.927096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.086948 (E_RNA) where: Base-Base interactions energy: -438.658 where: short stacking energy: -172.108 Base-Backbone interact. energy: -0.003 local terms energy: -161.425772 where: bonds (distance) C4'-P energy: -28.840 bonds (distance) P-C4' energy: -27.438 flat angles C4'-P-C4' energy: -32.384 flat angles P-C4'-P energy: -21.136 tors. eta vs tors. theta energy: -51.628 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -590.487231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.487231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.566951 (E_RNA) where: Base-Base interactions energy: -423.708 where: short stacking energy: -163.044 Base-Backbone interact. energy: -0.001 local terms energy: -166.858565 where: bonds (distance) C4'-P energy: -27.152 bonds (distance) P-C4' energy: -31.543 flat angles C4'-P-C4' energy: -32.479 flat angles P-C4'-P energy: -28.069 tors. eta vs tors. theta energy: -47.615 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -592.115705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.115705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.509782 (E_RNA) where: Base-Base interactions energy: -434.830 where: short stacking energy: -168.695 Base-Backbone interact. energy: -0.001 local terms energy: -157.679103 where: bonds (distance) C4'-P energy: -26.447 bonds (distance) P-C4' energy: -26.142 flat angles C4'-P-C4' energy: -32.700 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -47.844 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -589.290850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.290850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.552639 (E_RNA) where: Base-Base interactions energy: -431.731 where: short stacking energy: -163.236 Base-Backbone interact. energy: -0.002 local terms energy: -157.819891 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -33.748 flat angles P-C4'-P energy: -20.508 tors. eta vs tors. theta energy: -50.614 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -575.134655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.134655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.446068 (E_RNA) where: Base-Base interactions energy: -422.789 where: short stacking energy: -163.338 Base-Backbone interact. energy: -0.003 local terms energy: -152.654523 where: bonds (distance) C4'-P energy: -31.006 bonds (distance) P-C4' energy: -18.344 flat angles C4'-P-C4' energy: -28.202 flat angles P-C4'-P energy: -25.001 tors. eta vs tors. theta energy: -50.101 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -572.113895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.113895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.335255 (E_RNA) where: Base-Base interactions energy: -413.270 where: short stacking energy: -157.624 Base-Backbone interact. energy: -0.004 local terms energy: -159.060869 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -28.595 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: -50.772 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -561.183535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.183535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.414573 (E_RNA) where: Base-Base interactions energy: -416.786 where: short stacking energy: -162.907 Base-Backbone interact. energy: -0.215 local terms energy: -144.413982 where: bonds (distance) C4'-P energy: -18.881 bonds (distance) P-C4' energy: -26.722 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -21.015 tors. eta vs tors. theta energy: -47.884 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -498.881839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.881839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.971141 (E_RNA) where: Base-Base interactions energy: -380.547 where: short stacking energy: -143.862 Base-Backbone interact. energy: -0.226 local terms energy: -120.198290 where: bonds (distance) C4'-P energy: -18.140 bonds (distance) P-C4' energy: -19.857 flat angles C4'-P-C4' energy: -27.701 flat angles P-C4'-P energy: -14.878 tors. eta vs tors. theta energy: -39.623 Dist. restrs. and SS energy: 2.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -495.975031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.975031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.754909 (E_RNA) where: Base-Base interactions energy: -362.782 where: short stacking energy: -133.233 Base-Backbone interact. energy: -0.093 local terms energy: -134.880180 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -24.676 flat angles C4'-P-C4' energy: -26.600 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: -38.257 Dist. restrs. and SS energy: 1.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -613.072619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.072619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.185322 (E_RNA) where: Base-Base interactions energy: -442.993 where: short stacking energy: -172.511 Base-Backbone interact. energy: -0.042 local terms energy: -170.149484 where: bonds (distance) C4'-P energy: -29.445 bonds (distance) P-C4' energy: -31.271 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -25.144 tors. eta vs tors. theta energy: -52.665 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -604.491929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.491929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.843994 (E_RNA) where: Base-Base interactions energy: -439.880 where: short stacking energy: -171.941 Base-Backbone interact. energy: -0.000 local terms energy: -164.963815 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -25.834 flat angles C4'-P-C4' energy: -32.314 flat angles P-C4'-P energy: -28.216 tors. eta vs tors. theta energy: -52.286 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -598.501211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.501211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.612133 (E_RNA) where: Base-Base interactions energy: -435.792 where: short stacking energy: -168.702 Base-Backbone interact. energy: -0.002 local terms energy: -162.818090 where: bonds (distance) C4'-P energy: -29.070 bonds (distance) P-C4' energy: -27.012 flat angles C4'-P-C4' energy: -32.938 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -51.233 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -596.534403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.534403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.742438 (E_RNA) where: Base-Base interactions energy: -433.409 where: short stacking energy: -166.291 Base-Backbone interact. energy: -0.010 local terms energy: -163.323314 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -28.033 flat angles C4'-P-C4' energy: -34.065 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -50.207 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -582.522554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.522554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.701073 (E_RNA) where: Base-Base interactions energy: -428.831 where: short stacking energy: -162.848 Base-Backbone interact. energy: -0.122 local terms energy: -153.747864 where: bonds (distance) C4'-P energy: -23.574 bonds (distance) P-C4' energy: -26.119 flat angles C4'-P-C4' energy: -29.469 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -50.516 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -572.141534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.141534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.342251 (E_RNA) where: Base-Base interactions energy: -422.290 where: short stacking energy: -162.559 Base-Backbone interact. energy: -0.002 local terms energy: -150.051008 where: bonds (distance) C4'-P energy: -24.734 bonds (distance) P-C4' energy: -27.351 flat angles C4'-P-C4' energy: -26.687 flat angles P-C4'-P energy: -24.259 tors. eta vs tors. theta energy: -47.020 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -564.611109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.611109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.235064 (E_RNA) where: Base-Base interactions energy: -400.666 where: short stacking energy: -155.423 Base-Backbone interact. energy: -0.001 local terms energy: -164.568253 where: bonds (distance) C4'-P energy: -28.211 bonds (distance) P-C4' energy: -31.848 flat angles C4'-P-C4' energy: -33.065 flat angles P-C4'-P energy: -22.800 tors. eta vs tors. theta energy: -48.645 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -563.814721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.814721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.048677 (E_RNA) where: Base-Base interactions energy: -412.946 where: short stacking energy: -157.027 Base-Backbone interact. energy: -0.241 local terms energy: -150.861969 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -26.611 flat angles C4'-P-C4' energy: -31.141 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: -49.729 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -500.926787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.926787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.618908 (E_RNA) where: Base-Base interactions energy: -384.027 where: short stacking energy: -146.431 Base-Backbone interact. energy: -0.966 local terms energy: -117.626276 where: bonds (distance) C4'-P energy: -20.874 bonds (distance) P-C4' energy: -21.064 flat angles C4'-P-C4' energy: -25.367 flat angles P-C4'-P energy: -13.980 tors. eta vs tors. theta energy: -36.341 Dist. restrs. and SS energy: 1.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -491.217230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.217230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.668827 (E_RNA) where: Base-Base interactions energy: -364.178 where: short stacking energy: -148.785 Base-Backbone interact. energy: 0.045 local terms energy: -128.535373 where: bonds (distance) C4'-P energy: -20.318 bonds (distance) P-C4' energy: -23.855 flat angles C4'-P-C4' energy: -29.102 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: -36.746 Dist. restrs. and SS energy: 1.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -613.530042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.530042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.773933 (E_RNA) where: Base-Base interactions energy: -443.448 where: short stacking energy: -173.974 Base-Backbone interact. energy: -0.001 local terms energy: -170.324773 where: bonds (distance) C4'-P energy: -31.584 bonds (distance) P-C4' energy: -34.748 flat angles C4'-P-C4' energy: -32.452 flat angles P-C4'-P energy: -20.534 tors. eta vs tors. theta energy: -51.007 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -597.973635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.973635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.326017 (E_RNA) where: Base-Base interactions energy: -434.140 where: short stacking energy: -164.261 Base-Backbone interact. energy: -0.002 local terms energy: -164.184507 where: bonds (distance) C4'-P energy: -29.934 bonds (distance) P-C4' energy: -31.306 flat angles C4'-P-C4' energy: -28.234 flat angles P-C4'-P energy: -24.682 tors. eta vs tors. theta energy: -50.029 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -594.869677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.869677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.962462 (E_RNA) where: Base-Base interactions energy: -437.500 where: short stacking energy: -170.544 Base-Backbone interact. energy: -0.156 local terms energy: -157.306394 where: bonds (distance) C4'-P energy: -20.191 bonds (distance) P-C4' energy: -27.425 flat angles C4'-P-C4' energy: -34.110 flat angles P-C4'-P energy: -24.279 tors. eta vs tors. theta energy: -51.301 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -594.988935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.988935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.335492 (E_RNA) where: Base-Base interactions energy: -432.466 where: short stacking energy: -167.940 Base-Backbone interact. energy: -0.001 local terms energy: -162.868780 where: bonds (distance) C4'-P energy: -28.578 bonds (distance) P-C4' energy: -28.748 flat angles C4'-P-C4' energy: -31.897 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: -50.345 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -575.144401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.144401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.593680 (E_RNA) where: Base-Base interactions energy: -429.347 where: short stacking energy: -166.737 Base-Backbone interact. energy: -0.002 local terms energy: -146.243815 where: bonds (distance) C4'-P energy: -20.109 bonds (distance) P-C4' energy: -19.662 flat angles C4'-P-C4' energy: -32.714 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -50.633 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -590.601261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.601261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.728566 (E_RNA) where: Base-Base interactions energy: -439.411 where: short stacking energy: -171.653 Base-Backbone interact. energy: -0.009 local terms energy: -151.308685 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -25.603 flat angles C4'-P-C4' energy: -34.568 flat angles P-C4'-P energy: -17.264 tors. eta vs tors. theta energy: -49.358 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -560.906267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.906267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.016390 (E_RNA) where: Base-Base interactions energy: -416.961 where: short stacking energy: -159.398 Base-Backbone interact. energy: -0.013 local terms energy: -144.042108 where: bonds (distance) C4'-P energy: -22.117 bonds (distance) P-C4' energy: -25.095 flat angles C4'-P-C4' energy: -29.942 flat angles P-C4'-P energy: -20.341 tors. eta vs tors. theta energy: -46.547 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -561.192915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.192915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.623832 (E_RNA) where: Base-Base interactions energy: -420.977 where: short stacking energy: -157.295 Base-Backbone interact. energy: -0.076 local terms energy: -140.570922 where: bonds (distance) C4'-P energy: -19.963 bonds (distance) P-C4' energy: -25.150 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -18.964 tors. eta vs tors. theta energy: -45.780 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -492.585492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.585492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.134154 (E_RNA) where: Base-Base interactions energy: -368.443 where: short stacking energy: -140.040 Base-Backbone interact. energy: -0.249 local terms energy: -124.442458 where: bonds (distance) C4'-P energy: -16.511 bonds (distance) P-C4' energy: -24.294 flat angles C4'-P-C4' energy: -30.766 flat angles P-C4'-P energy: -16.572 tors. eta vs tors. theta energy: -36.300 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -484.836504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.836504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.873302 (E_RNA) where: Base-Base interactions energy: -365.452 where: short stacking energy: -135.326 Base-Backbone interact. energy: 2.248 local terms energy: -123.668910 where: bonds (distance) C4'-P energy: -18.253 bonds (distance) P-C4' energy: -20.103 flat angles C4'-P-C4' energy: -28.459 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -35.819 Dist. restrs. and SS energy: 2.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -612.043490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.043490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.112135 (E_RNA) where: Base-Base interactions energy: -446.654 where: short stacking energy: -172.693 Base-Backbone interact. energy: -0.002 local terms energy: -165.456187 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -29.402 flat angles C4'-P-C4' energy: -32.954 flat angles P-C4'-P energy: -26.036 tors. eta vs tors. theta energy: -52.141 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -604.914731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.914731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.140421 (E_RNA) where: Base-Base interactions energy: -439.131 where: short stacking energy: -174.856 Base-Backbone interact. energy: -0.247 local terms energy: -165.762831 where: bonds (distance) C4'-P energy: -27.132 bonds (distance) P-C4' energy: -29.332 flat angles C4'-P-C4' energy: -32.353 flat angles P-C4'-P energy: -24.844 tors. eta vs tors. theta energy: -52.101 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -604.207166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.207166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.446057 (E_RNA) where: Base-Base interactions energy: -431.675 where: short stacking energy: -166.702 Base-Backbone interact. energy: -0.000 local terms energy: -172.770696 where: bonds (distance) C4'-P energy: -29.684 bonds (distance) P-C4' energy: -31.065 flat angles C4'-P-C4' energy: -33.205 flat angles P-C4'-P energy: -27.791 tors. eta vs tors. theta energy: -51.026 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -596.982761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.982761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.057819 (E_RNA) where: Base-Base interactions energy: -438.219 where: short stacking energy: -170.190 Base-Backbone interact. energy: -0.211 local terms energy: -158.627847 where: bonds (distance) C4'-P energy: -24.886 bonds (distance) P-C4' energy: -28.806 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -49.455 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -585.141012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.141012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.286657 (E_RNA) where: Base-Base interactions energy: -429.006 where: short stacking energy: -167.771 Base-Backbone interact. energy: -0.005 local terms energy: -156.275746 where: bonds (distance) C4'-P energy: -27.985 bonds (distance) P-C4' energy: -26.473 flat angles C4'-P-C4' energy: -29.677 flat angles P-C4'-P energy: -20.969 tors. eta vs tors. theta energy: -51.172 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -584.899984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.899984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.001082 (E_RNA) where: Base-Base interactions energy: -438.599 where: short stacking energy: -167.782 Base-Backbone interact. energy: -0.002 local terms energy: -146.400025 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -29.670 flat angles C4'-P-C4' energy: -27.546 flat angles P-C4'-P energy: -16.102 tors. eta vs tors. theta energy: -48.972 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -565.177645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.177645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.599621 (E_RNA) where: Base-Base interactions energy: -423.682 where: short stacking energy: -165.983 Base-Backbone interact. energy: -0.047 local terms energy: -141.870407 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -24.441 flat angles C4'-P-C4' energy: -21.764 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -49.338 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -558.967395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.967395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.457269 (E_RNA) where: Base-Base interactions energy: -422.789 where: short stacking energy: -160.082 Base-Backbone interact. energy: -0.130 local terms energy: -136.538678 where: bonds (distance) C4'-P energy: -27.567 bonds (distance) P-C4' energy: -20.379 flat angles C4'-P-C4' energy: -27.832 flat angles P-C4'-P energy: -15.051 tors. eta vs tors. theta energy: -45.709 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -515.360949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.360949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.862215 (E_RNA) where: Base-Base interactions energy: -391.122 where: short stacking energy: -144.832 Base-Backbone interact. energy: 1.902 local terms energy: -126.642223 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -20.661 flat angles C4'-P-C4' energy: -26.587 flat angles P-C4'-P energy: -16.538 tors. eta vs tors. theta energy: -37.457 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -471.219278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.219278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.977225 (E_RNA) where: Base-Base interactions energy: -356.523 where: short stacking energy: -137.489 Base-Backbone interact. energy: 1.398 local terms energy: -119.852697 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -17.552 flat angles P-C4'-P energy: -17.078 tors. eta vs tors. theta energy: -37.582 Dist. restrs. and SS energy: 3.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -606.877164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.877164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.981912 (E_RNA) where: Base-Base interactions energy: -444.493 where: short stacking energy: -169.286 Base-Backbone interact. energy: -0.001 local terms energy: -162.488378 where: bonds (distance) C4'-P energy: -29.018 bonds (distance) P-C4' energy: -30.131 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -48.476 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -607.181595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.181595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.644087 (E_RNA) where: Base-Base interactions energy: -435.893 where: short stacking energy: -164.426 Base-Backbone interact. energy: -0.002 local terms energy: -171.749311 where: bonds (distance) C4'-P energy: -29.571 bonds (distance) P-C4' energy: -28.969 flat angles C4'-P-C4' energy: -36.011 flat angles P-C4'-P energy: -28.245 tors. eta vs tors. theta energy: -48.954 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -598.590916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.590916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.936483 (E_RNA) where: Base-Base interactions energy: -438.523 where: short stacking energy: -166.876 Base-Backbone interact. energy: -0.042 local terms energy: -160.715246 where: bonds (distance) C4'-P energy: -20.626 bonds (distance) P-C4' energy: -32.181 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -25.796 tors. eta vs tors. theta energy: -49.737 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -585.747307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.747307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.071117 (E_RNA) where: Base-Base interactions energy: -435.281 where: short stacking energy: -166.009 Base-Backbone interact. energy: -0.007 local terms energy: -150.783435 where: bonds (distance) C4'-P energy: -26.780 bonds (distance) P-C4' energy: -25.447 flat angles C4'-P-C4' energy: -27.220 flat angles P-C4'-P energy: -20.697 tors. eta vs tors. theta energy: -50.639 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -579.082471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.082471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.538388 (E_RNA) where: Base-Base interactions energy: -421.570 where: short stacking energy: -160.259 Base-Backbone interact. energy: -0.001 local terms energy: -157.966786 where: bonds (distance) C4'-P energy: -24.845 bonds (distance) P-C4' energy: -22.699 flat angles C4'-P-C4' energy: -32.204 flat angles P-C4'-P energy: -27.608 tors. eta vs tors. theta energy: -50.610 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -572.475095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.475095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.577919 (E_RNA) where: Base-Base interactions energy: -425.440 where: short stacking energy: -165.577 Base-Backbone interact. energy: -0.022 local terms energy: -147.116623 where: bonds (distance) C4'-P energy: -16.191 bonds (distance) P-C4' energy: -25.990 flat angles C4'-P-C4' energy: -30.380 flat angles P-C4'-P energy: -24.743 tors. eta vs tors. theta energy: -49.812 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -577.928609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.928609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.213210 (E_RNA) where: Base-Base interactions energy: -429.456 where: short stacking energy: -167.493 Base-Backbone interact. energy: -0.001 local terms energy: -148.756273 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -33.595 flat angles P-C4'-P energy: -20.713 tors. eta vs tors. theta energy: -51.086 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -548.977251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.977251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.370993 (E_RNA) where: Base-Base interactions energy: -409.593 where: short stacking energy: -158.365 Base-Backbone interact. energy: -0.001 local terms energy: -139.776563 where: bonds (distance) C4'-P energy: -28.661 bonds (distance) P-C4' energy: -13.935 flat angles C4'-P-C4' energy: -30.447 flat angles P-C4'-P energy: -18.101 tors. eta vs tors. theta energy: -48.633 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -503.368200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.368200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.066172 (E_RNA) where: Base-Base interactions energy: -378.068 where: short stacking energy: -139.559 Base-Backbone interact. energy: 0.814 local terms energy: -126.812340 where: bonds (distance) C4'-P energy: -21.653 bonds (distance) P-C4' energy: -25.453 flat angles C4'-P-C4' energy: -30.043 flat angles P-C4'-P energy: -12.543 tors. eta vs tors. theta energy: -37.120 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -473.258074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.258074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.303099 (E_RNA) where: Base-Base interactions energy: -344.909 where: short stacking energy: -122.100 Base-Backbone interact. energy: 1.492 local terms energy: -130.886446 where: bonds (distance) C4'-P energy: -20.431 bonds (distance) P-C4' energy: -32.047 flat angles C4'-P-C4' energy: -24.661 flat angles P-C4'-P energy: -15.943 tors. eta vs tors. theta energy: -37.805 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -604.909097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.909097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.955301 (E_RNA) where: Base-Base interactions energy: -439.631 where: short stacking energy: -168.224 Base-Backbone interact. energy: -0.001 local terms energy: -165.323064 where: bonds (distance) C4'-P energy: -25.919 bonds (distance) P-C4' energy: -32.369 flat angles C4'-P-C4' energy: -32.817 flat angles P-C4'-P energy: -23.932 tors. eta vs tors. theta energy: -50.287 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -600.067036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.067036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.265020 (E_RNA) where: Base-Base interactions energy: -439.336 where: short stacking energy: -168.604 Base-Backbone interact. energy: -0.576 local terms energy: -160.353486 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -28.886 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -24.733 tors. eta vs tors. theta energy: -47.864 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -593.732385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.732385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.767685 (E_RNA) where: Base-Base interactions energy: -438.190 where: short stacking energy: -166.103 Base-Backbone interact. energy: -0.000 local terms energy: -155.577561 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -27.495 flat angles C4'-P-C4' energy: -31.532 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: -48.482 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -587.318188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.318188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.552972 (E_RNA) where: Base-Base interactions energy: -426.326 where: short stacking energy: -162.983 Base-Backbone interact. energy: -0.001 local terms energy: -161.226187 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -28.052 flat angles C4'-P-C4' energy: -32.723 flat angles P-C4'-P energy: -26.188 tors. eta vs tors. theta energy: -47.959 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -578.951313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.951313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.547488 (E_RNA) where: Base-Base interactions energy: -418.977 where: short stacking energy: -159.997 Base-Backbone interact. energy: -0.003 local terms energy: -160.566807 where: bonds (distance) C4'-P energy: -27.326 bonds (distance) P-C4' energy: -28.880 flat angles C4'-P-C4' energy: -31.544 flat angles P-C4'-P energy: -24.146 tors. eta vs tors. theta energy: -48.670 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -572.776224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.776224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.984806 (E_RNA) where: Base-Base interactions energy: -414.121 where: short stacking energy: -159.919 Base-Backbone interact. energy: -0.323 local terms energy: -158.540975 where: bonds (distance) C4'-P energy: -25.615 bonds (distance) P-C4' energy: -31.928 flat angles C4'-P-C4' energy: -28.740 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: -49.447 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -555.704106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.704106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.864291 (E_RNA) where: Base-Base interactions energy: -412.002 where: short stacking energy: -157.728 Base-Backbone interact. energy: -0.001 local terms energy: -143.860923 where: bonds (distance) C4'-P energy: -23.048 bonds (distance) P-C4' energy: -21.069 flat angles C4'-P-C4' energy: -31.178 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -47.490 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -562.765792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.765792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.838603 (E_RNA) where: Base-Base interactions energy: -417.376 where: short stacking energy: -163.995 Base-Backbone interact. energy: -0.082 local terms energy: -145.380947 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -23.289 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -48.625 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -488.165875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.165875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.010752 (E_RNA) where: Base-Base interactions energy: -361.919 where: short stacking energy: -135.396 Base-Backbone interact. energy: 0.533 local terms energy: -129.624562 where: bonds (distance) C4'-P energy: -15.719 bonds (distance) P-C4' energy: -26.174 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -36.651 Dist. restrs. and SS energy: 2.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -497.001984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.001984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.281878 (E_RNA) where: Base-Base interactions energy: -375.975 where: short stacking energy: -133.905 Base-Backbone interact. energy: -0.660 local terms energy: -123.647112 where: bonds (distance) C4'-P energy: -23.830 bonds (distance) P-C4' energy: -9.406 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -20.123 tors. eta vs tors. theta energy: -40.105 Dist. restrs. and SS energy: 3.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -602.439670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.439670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.274029 (E_RNA) where: Base-Base interactions energy: -428.522 where: short stacking energy: -165.127 Base-Backbone interact. energy: -0.002 local terms energy: -174.864321 where: bonds (distance) C4'-P energy: -31.699 bonds (distance) P-C4' energy: -32.142 flat angles C4'-P-C4' energy: -35.885 flat angles P-C4'-P energy: -25.392 tors. eta vs tors. theta energy: -49.747 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -601.350762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.350762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.524471 (E_RNA) where: Base-Base interactions energy: -439.318 where: short stacking energy: -170.326 Base-Backbone interact. energy: -0.003 local terms energy: -162.203841 where: bonds (distance) C4'-P energy: -26.324 bonds (distance) P-C4' energy: -26.659 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -26.684 tors. eta vs tors. theta energy: -51.999 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -595.848460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.848460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.377180 (E_RNA) where: Base-Base interactions energy: -439.233 where: short stacking energy: -172.030 Base-Backbone interact. energy: -0.002 local terms energy: -157.141851 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -25.769 flat angles C4'-P-C4' energy: -32.440 flat angles P-C4'-P energy: -25.702 tors. eta vs tors. theta energy: -49.360 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -594.544310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.544310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.659217 (E_RNA) where: Base-Base interactions energy: -431.646 where: short stacking energy: -160.681 Base-Backbone interact. energy: -0.289 local terms energy: -162.723821 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -32.612 flat angles C4'-P-C4' energy: -31.663 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -49.950 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -579.851380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.851380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.993947 (E_RNA) where: Base-Base interactions energy: -432.031 where: short stacking energy: -172.031 Base-Backbone interact. energy: -0.219 local terms energy: -147.940837 where: bonds (distance) C4'-P energy: -21.712 bonds (distance) P-C4' energy: -29.329 flat angles C4'-P-C4' energy: -26.543 flat angles P-C4'-P energy: -21.917 tors. eta vs tors. theta energy: -48.441 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -572.644781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.644781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.815051 (E_RNA) where: Base-Base interactions energy: -422.631 where: short stacking energy: -161.060 Base-Backbone interact. energy: -0.280 local terms energy: -149.904098 where: bonds (distance) C4'-P energy: -25.627 bonds (distance) P-C4' energy: -27.628 flat angles C4'-P-C4' energy: -29.777 flat angles P-C4'-P energy: -19.431 tors. eta vs tors. theta energy: -47.442 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -568.998204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.998204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.193561 (E_RNA) where: Base-Base interactions energy: -420.615 where: short stacking energy: -163.043 Base-Backbone interact. energy: -0.005 local terms energy: -148.573896 where: bonds (distance) C4'-P energy: -22.614 bonds (distance) P-C4' energy: -22.526 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -22.294 tors. eta vs tors. theta energy: -49.054 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -549.584527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.584527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.014602 (E_RNA) where: Base-Base interactions energy: -409.260 where: short stacking energy: -156.136 Base-Backbone interact. energy: -0.003 local terms energy: -140.751251 where: bonds (distance) C4'-P energy: -27.545 bonds (distance) P-C4' energy: -20.851 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -19.700 tors. eta vs tors. theta energy: -44.229 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -496.802126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.802126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.313610 (E_RNA) where: Base-Base interactions energy: -366.897 where: short stacking energy: -137.096 Base-Backbone interact. energy: -0.204 local terms energy: -132.212952 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -22.624 flat angles C4'-P-C4' energy: -27.036 flat angles P-C4'-P energy: -19.973 tors. eta vs tors. theta energy: -38.440 Dist. restrs. and SS energy: 2.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -478.935363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.935363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.656130 (E_RNA) where: Base-Base interactions energy: -359.070 where: short stacking energy: -127.291 Base-Backbone interact. energy: 0.459 local terms energy: -124.044918 where: bonds (distance) C4'-P energy: -17.502 bonds (distance) P-C4' energy: -19.147 flat angles C4'-P-C4' energy: -31.108 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -35.902 Dist. restrs. and SS energy: 3.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -611.504538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.504538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.754649 (E_RNA) where: Base-Base interactions energy: -446.595 where: short stacking energy: -171.306 Base-Backbone interact. energy: -0.003 local terms energy: -166.430427 where: bonds (distance) C4'-P energy: -25.633 bonds (distance) P-C4' energy: -30.640 flat angles C4'-P-C4' energy: -34.230 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -51.121 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.273 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -601.154942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.154942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.468074 (E_RNA) where: Base-Base interactions energy: -445.828 where: short stacking energy: -171.180 Base-Backbone interact. energy: -0.585 local terms energy: -155.054487 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -23.516 flat angles C4'-P-C4' energy: -33.590 flat angles P-C4'-P energy: -20.720 tors. eta vs tors. theta energy: -49.926 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -597.573520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.573520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.639911 (E_RNA) where: Base-Base interactions energy: -437.418 where: short stacking energy: -165.830 Base-Backbone interact. energy: -0.004 local terms energy: -160.217833 where: bonds (distance) C4'-P energy: -26.277 bonds (distance) P-C4' energy: -28.958 flat angles C4'-P-C4' energy: -33.119 flat angles P-C4'-P energy: -21.551 tors. eta vs tors. theta energy: -50.313 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -593.531648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.531648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.759294 (E_RNA) where: Base-Base interactions energy: -435.761 where: short stacking energy: -172.828 Base-Backbone interact. energy: -0.001 local terms energy: -157.997349 where: bonds (distance) C4'-P energy: -22.012 bonds (distance) P-C4' energy: -26.828 flat angles C4'-P-C4' energy: -32.620 flat angles P-C4'-P energy: -25.952 tors. eta vs tors. theta energy: -50.586 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -573.662222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.662222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.697463 (E_RNA) where: Base-Base interactions energy: -430.717 where: short stacking energy: -162.899 Base-Backbone interact. energy: -0.001 local terms energy: -142.979600 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -16.316 flat angles C4'-P-C4' energy: -28.653 flat angles P-C4'-P energy: -26.601 tors. eta vs tors. theta energy: -49.116 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -577.851592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.851592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.208912 (E_RNA) where: Base-Base interactions energy: -422.672 where: short stacking energy: -168.104 Base-Backbone interact. energy: -0.019 local terms energy: -155.518159 where: bonds (distance) C4'-P energy: -27.706 bonds (distance) P-C4' energy: -27.822 flat angles C4'-P-C4' energy: -28.973 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -48.246 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -571.064273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.064273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.306675 (E_RNA) where: Base-Base interactions energy: -416.471 where: short stacking energy: -163.889 Base-Backbone interact. energy: -0.001 local terms energy: -154.835082 where: bonds (distance) C4'-P energy: -26.623 bonds (distance) P-C4' energy: -25.133 flat angles C4'-P-C4' energy: -29.895 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -49.349 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -567.367230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.367230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.622348 (E_RNA) where: Base-Base interactions energy: -431.736 where: short stacking energy: -170.477 Base-Backbone interact. energy: -0.001 local terms energy: -135.885864 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -17.211 flat angles C4'-P-C4' energy: -28.564 flat angles P-C4'-P energy: -16.153 tors. eta vs tors. theta energy: -51.248 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -500.409451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.409451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.984930 (E_RNA) where: Base-Base interactions energy: -373.042 where: short stacking energy: -138.763 Base-Backbone interact. energy: -0.517 local terms energy: -127.426349 where: bonds (distance) C4'-P energy: -21.084 bonds (distance) P-C4' energy: -26.165 flat angles C4'-P-C4' energy: -17.487 flat angles P-C4'-P energy: -23.910 tors. eta vs tors. theta energy: -38.781 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -470.698866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.698866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.802504 (E_RNA) where: Base-Base interactions energy: -354.890 where: short stacking energy: -126.441 Base-Backbone interact. energy: -0.124 local terms energy: -116.788646 where: bonds (distance) C4'-P energy: -19.379 bonds (distance) P-C4' energy: -20.592 flat angles C4'-P-C4' energy: -27.597 flat angles P-C4'-P energy: -16.536 tors. eta vs tors. theta energy: -32.685 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -611.825079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.825079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.889983 (E_RNA) where: Base-Base interactions energy: -440.386 where: short stacking energy: -172.776 Base-Backbone interact. energy: -0.002 local terms energy: -172.737944 where: bonds (distance) C4'-P energy: -30.746 bonds (distance) P-C4' energy: -29.123 flat angles C4'-P-C4' energy: -34.171 flat angles P-C4'-P energy: -27.679 tors. eta vs tors. theta energy: -51.019 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.236 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -595.604594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.604594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.770720 (E_RNA) where: Base-Base interactions energy: -434.993 where: short stacking energy: -167.570 Base-Backbone interact. energy: -0.015 local terms energy: -160.762044 where: bonds (distance) C4'-P energy: -30.946 bonds (distance) P-C4' energy: -29.099 flat angles C4'-P-C4' energy: -27.502 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -50.429 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -595.402187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.402187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.851402 (E_RNA) where: Base-Base interactions energy: -431.908 where: short stacking energy: -167.731 Base-Backbone interact. energy: -0.003 local terms energy: -163.941087 where: bonds (distance) C4'-P energy: -31.003 bonds (distance) P-C4' energy: -23.146 flat angles C4'-P-C4' energy: -34.199 flat angles P-C4'-P energy: -24.731 tors. eta vs tors. theta energy: -50.861 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -594.685682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.685682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.025921 (E_RNA) where: Base-Base interactions energy: -437.562 where: short stacking energy: -171.788 Base-Backbone interact. energy: -0.002 local terms energy: -157.462650 where: bonds (distance) C4'-P energy: -21.551 bonds (distance) P-C4' energy: -27.795 flat angles C4'-P-C4' energy: -33.260 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -52.614 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -561.845303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.845303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.155258 (E_RNA) where: Base-Base interactions energy: -422.247 where: short stacking energy: -160.376 Base-Backbone interact. energy: -0.167 local terms energy: -139.741197 where: bonds (distance) C4'-P energy: -26.174 bonds (distance) P-C4' energy: -21.018 flat angles C4'-P-C4' energy: -27.976 flat angles P-C4'-P energy: -18.546 tors. eta vs tors. theta energy: -46.027 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -579.758267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.758267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.828232 (E_RNA) where: Base-Base interactions energy: -425.990 where: short stacking energy: -161.894 Base-Backbone interact. energy: -0.045 local terms energy: -153.793019 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -28.740 flat angles C4'-P-C4' energy: -30.526 flat angles P-C4'-P energy: -20.104 tors. eta vs tors. theta energy: -50.120 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -572.222862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.222862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.237265 (E_RNA) where: Base-Base interactions energy: -419.466 where: short stacking energy: -156.490 Base-Backbone interact. energy: -0.042 local terms energy: -152.729209 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -28.533 flat angles C4'-P-C4' energy: -30.072 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -48.654 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -572.512704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.512704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.920940 (E_RNA) where: Base-Base interactions energy: -426.679 where: short stacking energy: -163.743 Base-Backbone interact. energy: -0.041 local terms energy: -146.200785 where: bonds (distance) C4'-P energy: -20.940 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -29.788 flat angles P-C4'-P energy: -19.131 tors. eta vs tors. theta energy: -51.277 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -487.654067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.654067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.408444 (E_RNA) where: Base-Base interactions energy: -359.390 where: short stacking energy: -131.543 Base-Backbone interact. energy: -0.254 local terms energy: -128.764262 where: bonds (distance) C4'-P energy: -24.084 bonds (distance) P-C4' energy: -24.092 flat angles C4'-P-C4' energy: -24.978 flat angles P-C4'-P energy: -17.290 tors. eta vs tors. theta energy: -38.320 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -484.159135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.159135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.394623 (E_RNA) where: Base-Base interactions energy: -352.206 where: short stacking energy: -138.410 Base-Backbone interact. energy: 2.207 local terms energy: -136.396187 where: bonds (distance) C4'-P energy: -27.531 bonds (distance) P-C4' energy: -26.280 flat angles C4'-P-C4' energy: -21.215 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -37.917 Dist. restrs. and SS energy: 2.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -605.266058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.266058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.590606 (E_RNA) where: Base-Base interactions energy: -440.339 where: short stacking energy: -171.205 Base-Backbone interact. energy: -0.000 local terms energy: -165.251279 where: bonds (distance) C4'-P energy: -26.163 bonds (distance) P-C4' energy: -32.263 flat angles C4'-P-C4' energy: -34.852 flat angles P-C4'-P energy: -22.321 tors. eta vs tors. theta energy: -49.653 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -599.600754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.600754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.077748 (E_RNA) where: Base-Base interactions energy: -440.584 where: short stacking energy: -170.242 Base-Backbone interact. energy: -0.122 local terms energy: -159.372227 where: bonds (distance) C4'-P energy: -29.030 bonds (distance) P-C4' energy: -26.759 flat angles C4'-P-C4' energy: -30.423 flat angles P-C4'-P energy: -25.048 tors. eta vs tors. theta energy: -48.113 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -597.875010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.875010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.004233 (E_RNA) where: Base-Base interactions energy: -440.559 where: short stacking energy: -171.766 Base-Backbone interact. energy: -0.280 local terms energy: -157.164773 where: bonds (distance) C4'-P energy: -21.524 bonds (distance) P-C4' energy: -28.169 flat angles C4'-P-C4' energy: -34.764 flat angles P-C4'-P energy: -24.167 tors. eta vs tors. theta energy: -48.541 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -594.248733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.248733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.485346 (E_RNA) where: Base-Base interactions energy: -434.380 where: short stacking energy: -165.961 Base-Backbone interact. energy: -0.005 local terms energy: -160.099876 where: bonds (distance) C4'-P energy: -26.996 bonds (distance) P-C4' energy: -28.905 flat angles C4'-P-C4' energy: -31.639 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -52.269 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -580.073958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.073958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.365181 (E_RNA) where: Base-Base interactions energy: -431.305 where: short stacking energy: -170.761 Base-Backbone interact. energy: -0.004 local terms energy: -149.056802 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -27.183 flat angles P-C4'-P energy: -19.510 tors. eta vs tors. theta energy: -50.129 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -573.236734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.236734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.840843 (E_RNA) where: Base-Base interactions energy: -431.993 where: short stacking energy: -167.612 Base-Backbone interact. energy: -0.001 local terms energy: -141.846581 where: bonds (distance) C4'-P energy: -19.824 bonds (distance) P-C4' energy: -29.516 flat angles C4'-P-C4' energy: -23.151 flat angles P-C4'-P energy: -20.527 tors. eta vs tors. theta energy: -48.828 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -569.094463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.094463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.313956 (E_RNA) where: Base-Base interactions energy: -429.383 where: short stacking energy: -164.643 Base-Backbone interact. energy: -0.001 local terms energy: -139.929817 where: bonds (distance) C4'-P energy: -16.650 bonds (distance) P-C4' energy: -18.496 flat angles C4'-P-C4' energy: -33.583 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -47.502 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -547.138735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.138735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.623644 (E_RNA) where: Base-Base interactions energy: -418.305 where: short stacking energy: -155.876 Base-Backbone interact. energy: -0.001 local terms energy: -129.317834 where: bonds (distance) C4'-P energy: -15.748 bonds (distance) P-C4' energy: -17.313 flat angles C4'-P-C4' energy: -26.969 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -46.124 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -483.423215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.423215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.556002 (E_RNA) where: Base-Base interactions energy: -369.807 where: short stacking energy: -138.925 Base-Backbone interact. energy: 2.729 local terms energy: -119.477907 where: bonds (distance) C4'-P energy: -20.453 bonds (distance) P-C4' energy: -22.115 flat angles C4'-P-C4' energy: -24.738 flat angles P-C4'-P energy: -15.596 tors. eta vs tors. theta energy: -36.576 Dist. restrs. and SS energy: 3.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -477.647288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.647288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.136637 (E_RNA) where: Base-Base interactions energy: -354.263 where: short stacking energy: -125.840 Base-Backbone interact. energy: -0.390 local terms energy: -127.483630 where: bonds (distance) C4'-P energy: -17.147 bonds (distance) P-C4' energy: -25.700 flat angles C4'-P-C4' energy: -28.597 flat angles P-C4'-P energy: -16.097 tors. eta vs tors. theta energy: -39.943 Dist. restrs. and SS energy: 4.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -613.025944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.025944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.268148 (E_RNA) where: Base-Base interactions energy: -450.024 where: short stacking energy: -173.752 Base-Backbone interact. energy: -0.004 local terms energy: -163.590547 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -31.312 flat angles C4'-P-C4' energy: -34.411 flat angles P-C4'-P energy: -19.927 tors. eta vs tors. theta energy: -50.721 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -601.435731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.435731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.710257 (E_RNA) where: Base-Base interactions energy: -445.180 where: short stacking energy: -174.914 Base-Backbone interact. energy: -0.002 local terms energy: -156.527904 where: bonds (distance) C4'-P energy: -30.442 bonds (distance) P-C4' energy: -22.095 flat angles C4'-P-C4' energy: -31.260 flat angles P-C4'-P energy: -24.693 tors. eta vs tors. theta energy: -48.037 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -599.228630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.228630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.634909 (E_RNA) where: Base-Base interactions energy: -435.055 where: short stacking energy: -169.505 Base-Backbone interact. energy: -0.001 local terms energy: -164.578965 where: bonds (distance) C4'-P energy: -29.378 bonds (distance) P-C4' energy: -28.910 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -50.499 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -591.923504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.923504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.120204 (E_RNA) where: Base-Base interactions energy: -436.993 where: short stacking energy: -165.533 Base-Backbone interact. energy: -0.001 local terms energy: -155.126564 where: bonds (distance) C4'-P energy: -19.719 bonds (distance) P-C4' energy: -29.582 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -51.512 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -590.126030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.126030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.350774 (E_RNA) where: Base-Base interactions energy: -443.237 where: short stacking energy: -177.218 Base-Backbone interact. energy: -1.076 local terms energy: -146.038288 where: bonds (distance) C4'-P energy: -21.848 bonds (distance) P-C4' energy: -20.376 flat angles C4'-P-C4' energy: -31.604 flat angles P-C4'-P energy: -23.120 tors. eta vs tors. theta energy: -49.090 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -576.512772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.512772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.802894 (E_RNA) where: Base-Base interactions energy: -423.538 where: short stacking energy: -159.501 Base-Backbone interact. energy: -0.122 local terms energy: -153.142754 where: bonds (distance) C4'-P energy: -18.724 bonds (distance) P-C4' energy: -32.313 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -21.745 tors. eta vs tors. theta energy: -50.326 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -560.636604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.636604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.827593 (E_RNA) where: Base-Base interactions energy: -414.112 where: short stacking energy: -157.351 Base-Backbone interact. energy: -0.001 local terms energy: -146.714678 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -24.247 flat angles C4'-P-C4' energy: -27.866 flat angles P-C4'-P energy: -24.126 tors. eta vs tors. theta energy: -46.637 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -564.493249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.493249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.624710 (E_RNA) where: Base-Base interactions energy: -417.853 where: short stacking energy: -161.305 Base-Backbone interact. energy: -0.159 local terms energy: -146.612799 where: bonds (distance) C4'-P energy: -27.438 bonds (distance) P-C4' energy: -23.021 flat angles C4'-P-C4' energy: -28.604 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -48.073 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -477.088646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.088646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.706833 (E_RNA) where: Base-Base interactions energy: -358.494 where: short stacking energy: -128.943 Base-Backbone interact. energy: 0.612 local terms energy: -121.825164 where: bonds (distance) C4'-P energy: -17.365 bonds (distance) P-C4' energy: -23.714 flat angles C4'-P-C4' energy: -26.073 flat angles P-C4'-P energy: -17.604 tors. eta vs tors. theta energy: -37.069 Dist. restrs. and SS energy: 2.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -497.665689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.665689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.238129 (E_RNA) where: Base-Base interactions energy: -372.581 where: short stacking energy: -138.921 Base-Backbone interact. energy: -1.189 local terms energy: -128.467749 where: bonds (distance) C4'-P energy: -22.907 bonds (distance) P-C4' energy: -21.443 flat angles C4'-P-C4' energy: -28.287 flat angles P-C4'-P energy: -19.343 tors. eta vs tors. theta energy: -36.488 Dist. restrs. and SS energy: 4.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -607.279389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.279389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.757988 (E_RNA) where: Base-Base interactions energy: -442.292 where: short stacking energy: -173.008 Base-Backbone interact. energy: -0.157 local terms energy: -165.308756 where: bonds (distance) C4'-P energy: -27.018 bonds (distance) P-C4' energy: -26.817 flat angles C4'-P-C4' energy: -34.583 flat angles P-C4'-P energy: -25.570 tors. eta vs tors. theta energy: -51.320 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -601.185667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.185667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.312074 (E_RNA) where: Base-Base interactions energy: -441.182 where: short stacking energy: -172.902 Base-Backbone interact. energy: -0.001 local terms energy: -160.451579 where: bonds (distance) C4'-P energy: -25.151 bonds (distance) P-C4' energy: -24.945 flat angles C4'-P-C4' energy: -32.564 flat angles P-C4'-P energy: -26.888 tors. eta vs tors. theta energy: -50.904 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -597.591639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.591639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.822348 (E_RNA) where: Base-Base interactions energy: -444.058 where: short stacking energy: -171.183 Base-Backbone interact. energy: -0.001 local terms energy: -153.762679 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -28.509 flat angles C4'-P-C4' energy: -32.237 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -49.913 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -589.146112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.146112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.716718 (E_RNA) where: Base-Base interactions energy: -427.612 where: short stacking energy: -163.901 Base-Backbone interact. energy: -0.004 local terms energy: -162.101604 where: bonds (distance) C4'-P energy: -28.066 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -32.897 flat angles P-C4'-P energy: -23.575 tors. eta vs tors. theta energy: -49.017 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -586.138772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.138772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.518385 (E_RNA) where: Base-Base interactions energy: -429.312 where: short stacking energy: -166.667 Base-Backbone interact. energy: -0.289 local terms energy: -156.916610 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -26.834 flat angles C4'-P-C4' energy: -31.021 flat angles P-C4'-P energy: -22.723 tors. eta vs tors. theta energy: -49.131 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -580.785623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.785623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.969992 (E_RNA) where: Base-Base interactions energy: -431.495 where: short stacking energy: -167.608 Base-Backbone interact. energy: -0.004 local terms energy: -149.471174 where: bonds (distance) C4'-P energy: -22.675 bonds (distance) P-C4' energy: -25.464 flat angles C4'-P-C4' energy: -28.698 flat angles P-C4'-P energy: -24.163 tors. eta vs tors. theta energy: -48.471 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -567.493659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.493659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.572317 (E_RNA) where: Base-Base interactions energy: -424.488 where: short stacking energy: -165.507 Base-Backbone interact. energy: -0.085 local terms energy: -142.998549 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -17.635 flat angles C4'-P-C4' energy: -33.658 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -48.370 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -563.081854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.081854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.240540 (E_RNA) where: Base-Base interactions energy: -420.357 where: short stacking energy: -159.890 Base-Backbone interact. energy: -0.004 local terms energy: -142.880017 where: bonds (distance) C4'-P energy: -15.308 bonds (distance) P-C4' energy: -27.213 flat angles C4'-P-C4' energy: -29.159 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -47.525 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -476.442400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.442400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.540191 (E_RNA) where: Base-Base interactions energy: -344.156 where: short stacking energy: -131.058 Base-Backbone interact. energy: -1.337 local terms energy: -134.047322 where: bonds (distance) C4'-P energy: -24.344 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -25.125 flat angles P-C4'-P energy: -19.117 tors. eta vs tors. theta energy: -38.495 Dist. restrs. and SS energy: 3.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -486.861388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.861388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.992929 (E_RNA) where: Base-Base interactions energy: -367.716 where: short stacking energy: -135.146 Base-Backbone interact. energy: -0.481 local terms energy: -122.796164 where: bonds (distance) C4'-P energy: -12.916 bonds (distance) P-C4' energy: -29.904 flat angles C4'-P-C4' energy: -27.299 flat angles P-C4'-P energy: -18.970 tors. eta vs tors. theta energy: -33.707 Dist. restrs. and SS energy: 4.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -616.105826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.105826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.344427 (E_RNA) where: Base-Base interactions energy: -451.501 where: short stacking energy: -175.366 Base-Backbone interact. energy: -0.001 local terms energy: -164.842339 where: bonds (distance) C4'-P energy: -30.905 bonds (distance) P-C4' energy: -27.626 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -24.755 tors. eta vs tors. theta energy: -49.759 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -603.634123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.634123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.875669 (E_RNA) where: Base-Base interactions energy: -434.524 where: short stacking energy: -162.311 Base-Backbone interact. energy: -0.630 local terms energy: -168.721142 where: bonds (distance) C4'-P energy: -27.678 bonds (distance) P-C4' energy: -35.784 flat angles C4'-P-C4' energy: -30.139 flat angles P-C4'-P energy: -24.899 tors. eta vs tors. theta energy: -50.221 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -592.889119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.889119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.249306 (E_RNA) where: Base-Base interactions energy: -439.253 where: short stacking energy: -172.023 Base-Backbone interact. energy: -0.043 local terms energy: -154.182130 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -25.742 flat angles C4'-P-C4' energy: -25.879 flat angles P-C4'-P energy: -26.276 tors. eta vs tors. theta energy: -48.452 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -590.354983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.354983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.269008 (E_RNA) where: Base-Base interactions energy: -430.149 where: short stacking energy: -170.637 Base-Backbone interact. energy: -0.001 local terms energy: -161.118217 where: bonds (distance) C4'-P energy: -26.754 bonds (distance) P-C4' energy: -25.936 flat angles C4'-P-C4' energy: -34.628 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -52.019 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -584.190062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.190062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.377232 (E_RNA) where: Base-Base interactions energy: -433.307 where: short stacking energy: -167.960 Base-Backbone interact. energy: -0.001 local terms energy: -151.069864 where: bonds (distance) C4'-P energy: -23.942 bonds (distance) P-C4' energy: -20.622 flat angles C4'-P-C4' energy: -29.455 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: -52.318 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -579.532743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.532743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.936917 (E_RNA) where: Base-Base interactions energy: -423.863 where: short stacking energy: -166.230 Base-Backbone interact. energy: -0.003 local terms energy: -156.071349 where: bonds (distance) C4'-P energy: -27.621 bonds (distance) P-C4' energy: -20.095 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -27.026 tors. eta vs tors. theta energy: -50.431 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -561.439734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.439734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.885156 (E_RNA) where: Base-Base interactions energy: -414.416 where: short stacking energy: -158.967 Base-Backbone interact. energy: -0.003 local terms energy: -147.466398 where: bonds (distance) C4'-P energy: -28.951 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -27.679 flat angles P-C4'-P energy: -17.454 tors. eta vs tors. theta energy: -49.907 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -566.446465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.446465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.753035 (E_RNA) where: Base-Base interactions energy: -429.533 where: short stacking energy: -164.053 Base-Backbone interact. energy: -0.001 local terms energy: -137.219043 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -21.632 flat angles C4'-P-C4' energy: -26.069 flat angles P-C4'-P energy: -21.300 tors. eta vs tors. theta energy: -47.603 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -486.001663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.001663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.958843 (E_RNA) where: Base-Base interactions energy: -363.970 where: short stacking energy: -140.507 Base-Backbone interact. energy: -0.532 local terms energy: -123.457037 where: bonds (distance) C4'-P energy: -18.628 bonds (distance) P-C4' energy: -23.907 flat angles C4'-P-C4' energy: -26.351 flat angles P-C4'-P energy: -19.309 tors. eta vs tors. theta energy: -35.263 Dist. restrs. and SS energy: 1.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -482.948467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.948467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.192905 (E_RNA) where: Base-Base interactions energy: -361.007 where: short stacking energy: -140.838 Base-Backbone interact. energy: -0.263 local terms energy: -122.922945 where: bonds (distance) C4'-P energy: -24.834 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -23.388 flat angles P-C4'-P energy: -12.601 tors. eta vs tors. theta energy: -36.799 Dist. restrs. and SS energy: 1.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -605.174734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.174734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.436244 (E_RNA) where: Base-Base interactions energy: -440.136 where: short stacking energy: -171.236 Base-Backbone interact. energy: -0.002 local terms energy: -165.298475 where: bonds (distance) C4'-P energy: -30.277 bonds (distance) P-C4' energy: -29.083 flat angles C4'-P-C4' energy: -32.178 flat angles P-C4'-P energy: -25.624 tors. eta vs tors. theta energy: -48.137 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -609.615730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.615730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.882871 (E_RNA) where: Base-Base interactions energy: -441.206 where: short stacking energy: -174.400 Base-Backbone interact. energy: -0.001 local terms energy: -168.675725 where: bonds (distance) C4'-P energy: -26.105 bonds (distance) P-C4' energy: -29.124 flat angles C4'-P-C4' energy: -34.635 flat angles P-C4'-P energy: -27.519 tors. eta vs tors. theta energy: -51.293 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -602.313631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.313631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.592497 (E_RNA) where: Base-Base interactions energy: -442.064 where: short stacking energy: -170.951 Base-Backbone interact. energy: -0.000 local terms energy: -160.528163 where: bonds (distance) C4'-P energy: -23.930 bonds (distance) P-C4' energy: -26.916 flat angles C4'-P-C4' energy: -35.107 flat angles P-C4'-P energy: -25.312 tors. eta vs tors. theta energy: -49.263 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -592.265873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.265873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.716568 (E_RNA) where: Base-Base interactions energy: -425.457 where: short stacking energy: -167.786 Base-Backbone interact. energy: -0.242 local terms energy: -167.017567 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -30.491 flat angles C4'-P-C4' energy: -34.808 flat angles P-C4'-P energy: -25.283 tors. eta vs tors. theta energy: -50.442 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -575.021493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.021493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.199748 (E_RNA) where: Base-Base interactions energy: -431.836 where: short stacking energy: -161.599 Base-Backbone interact. energy: -0.001 local terms energy: -143.363439 where: bonds (distance) C4'-P energy: -16.994 bonds (distance) P-C4' energy: -20.918 flat angles C4'-P-C4' energy: -32.600 flat angles P-C4'-P energy: -23.578 tors. eta vs tors. theta energy: -49.273 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -578.979985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.979985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.163911 (E_RNA) where: Base-Base interactions energy: -422.030 where: short stacking energy: -165.295 Base-Backbone interact. energy: -0.007 local terms energy: -157.126249 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -25.517 flat angles C4'-P-C4' energy: -33.255 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: -52.637 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -570.651766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.651766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.876666 (E_RNA) where: Base-Base interactions energy: -417.564 where: short stacking energy: -160.087 Base-Backbone interact. energy: -0.244 local terms energy: -153.069358 where: bonds (distance) C4'-P energy: -27.343 bonds (distance) P-C4' energy: -24.213 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -48.005 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -544.998771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.998771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.285404 (E_RNA) where: Base-Base interactions energy: -422.949 where: short stacking energy: -160.050 Base-Backbone interact. energy: -0.003 local terms energy: -122.332526 where: bonds (distance) C4'-P energy: -22.300 bonds (distance) P-C4' energy: -9.702 flat angles C4'-P-C4' energy: -19.763 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -46.712 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -491.454867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.454867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.564418 (E_RNA) where: Base-Base interactions energy: -377.639 where: short stacking energy: -137.353 Base-Backbone interact. energy: 3.150 local terms energy: -122.075096 where: bonds (distance) C4'-P energy: -26.523 bonds (distance) P-C4' energy: -15.020 flat angles C4'-P-C4' energy: -26.545 flat angles P-C4'-P energy: -16.671 tors. eta vs tors. theta energy: -37.315 Dist. restrs. and SS energy: 5.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -477.363589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.363589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.332637 (E_RNA) where: Base-Base interactions energy: -363.607 where: short stacking energy: -130.832 Base-Backbone interact. energy: 2.782 local terms energy: -117.508307 where: bonds (distance) C4'-P energy: -15.222 bonds (distance) P-C4' energy: -16.730 flat angles C4'-P-C4' energy: -31.585 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -32.429 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -614.243170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.243170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.477193 (E_RNA) where: Base-Base interactions energy: -448.091 where: short stacking energy: -177.687 Base-Backbone interact. energy: -0.000 local terms energy: -166.386330 where: bonds (distance) C4'-P energy: -27.413 bonds (distance) P-C4' energy: -25.019 flat angles C4'-P-C4' energy: -37.665 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: -52.223 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -603.042457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.042457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.180014 (E_RNA) where: Base-Base interactions energy: -434.236 where: short stacking energy: -164.691 Base-Backbone interact. energy: -0.156 local terms energy: -170.350383 where: bonds (distance) C4'-P energy: -27.695 bonds (distance) P-C4' energy: -32.286 flat angles C4'-P-C4' energy: -33.763 flat angles P-C4'-P energy: -26.657 tors. eta vs tors. theta energy: -49.951 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.562 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -598.648655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.648655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.684225 (E_RNA) where: Base-Base interactions energy: -442.042 where: short stacking energy: -172.879 Base-Backbone interact. energy: -0.001 local terms energy: -156.641642 where: bonds (distance) C4'-P energy: -30.341 bonds (distance) P-C4' energy: -22.188 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -51.311 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -585.602098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.602098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.759091 (E_RNA) where: Base-Base interactions energy: -440.720 where: short stacking energy: -167.880 Base-Backbone interact. energy: -0.012 local terms energy: -145.026966 where: bonds (distance) C4'-P energy: -18.903 bonds (distance) P-C4' energy: -27.587 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -19.024 tors. eta vs tors. theta energy: -48.696 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -572.008644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.008644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.216336 (E_RNA) where: Base-Base interactions energy: -421.869 where: short stacking energy: -161.466 Base-Backbone interact. energy: -0.001 local terms energy: -150.346436 where: bonds (distance) C4'-P energy: -20.819 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -31.103 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -49.595 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -579.377759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.377759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.815553 (E_RNA) where: Base-Base interactions energy: -423.860 where: short stacking energy: -158.237 Base-Backbone interact. energy: -0.043 local terms energy: -155.912281 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -30.170 flat angles C4'-P-C4' energy: -30.177 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: -48.911 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -570.154526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.154526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.397220 (E_RNA) where: Base-Base interactions energy: -423.072 where: short stacking energy: -167.366 Base-Backbone interact. energy: -0.001 local terms energy: -147.324473 where: bonds (distance) C4'-P energy: -17.286 bonds (distance) P-C4' energy: -23.087 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -26.929 tors. eta vs tors. theta energy: -49.060 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -565.762684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.762684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.297092 (E_RNA) where: Base-Base interactions energy: -427.242 where: short stacking energy: -165.320 Base-Backbone interact. energy: -0.006 local terms energy: -139.048422 where: bonds (distance) C4'-P energy: -22.377 bonds (distance) P-C4' energy: -17.838 flat angles C4'-P-C4' energy: -25.082 flat angles P-C4'-P energy: -28.077 tors. eta vs tors. theta energy: -45.675 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -495.832357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.832357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.849342 (E_RNA) where: Base-Base interactions energy: -371.803 where: short stacking energy: -133.916 Base-Backbone interact. energy: -0.095 local terms energy: -124.951183 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -19.148 flat angles C4'-P-C4' energy: -27.398 flat angles P-C4'-P energy: -18.509 tors. eta vs tors. theta energy: -36.403 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -475.640287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.640287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.069549 (E_RNA) where: Base-Base interactions energy: -353.917 where: short stacking energy: -129.819 Base-Backbone interact. energy: 0.268 local terms energy: -124.420697 where: bonds (distance) C4'-P energy: -14.025 bonds (distance) P-C4' energy: -23.836 flat angles C4'-P-C4' energy: -30.433 flat angles P-C4'-P energy: -18.779 tors. eta vs tors. theta energy: -37.348 Dist. restrs. and SS energy: 2.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -606.188644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.188644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.614795 (E_RNA) where: Base-Base interactions energy: -439.124 where: short stacking energy: -171.528 Base-Backbone interact. energy: -0.001 local terms energy: -167.489462 where: bonds (distance) C4'-P energy: -32.456 bonds (distance) P-C4' energy: -29.605 flat angles C4'-P-C4' energy: -28.708 flat angles P-C4'-P energy: -27.916 tors. eta vs tors. theta energy: -48.804 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -602.393158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.393158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.840995 (E_RNA) where: Base-Base interactions energy: -441.438 where: short stacking energy: -169.782 Base-Backbone interact. energy: -0.003 local terms energy: -161.400233 where: bonds (distance) C4'-P energy: -32.056 bonds (distance) P-C4' energy: -27.467 flat angles C4'-P-C4' energy: -27.917 flat angles P-C4'-P energy: -23.405 tors. eta vs tors. theta energy: -50.555 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -592.762299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.762299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.937915 (E_RNA) where: Base-Base interactions energy: -436.636 where: short stacking energy: -170.814 Base-Backbone interact. energy: -0.410 local terms energy: -155.892081 where: bonds (distance) C4'-P energy: -21.670 bonds (distance) P-C4' energy: -28.136 flat angles C4'-P-C4' energy: -33.656 flat angles P-C4'-P energy: -19.956 tors. eta vs tors. theta energy: -52.474 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -596.019628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.019628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.138496 (E_RNA) where: Base-Base interactions energy: -443.048 where: short stacking energy: -172.338 Base-Backbone interact. energy: -0.001 local terms energy: -153.088877 where: bonds (distance) C4'-P energy: -30.751 bonds (distance) P-C4' energy: -16.486 flat angles C4'-P-C4' energy: -29.864 flat angles P-C4'-P energy: -26.680 tors. eta vs tors. theta energy: -49.308 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -588.418836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.418836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.711073 (E_RNA) where: Base-Base interactions energy: -427.518 where: short stacking energy: -165.463 Base-Backbone interact. energy: -0.001 local terms energy: -161.192177 where: bonds (distance) C4'-P energy: -27.929 bonds (distance) P-C4' energy: -28.707 flat angles C4'-P-C4' energy: -31.163 flat angles P-C4'-P energy: -24.275 tors. eta vs tors. theta energy: -49.119 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -568.966812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.966812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.185336 (E_RNA) where: Base-Base interactions energy: -419.756 where: short stacking energy: -161.913 Base-Backbone interact. energy: -0.004 local terms energy: -149.425978 where: bonds (distance) C4'-P energy: -23.702 bonds (distance) P-C4' energy: -25.591 flat angles C4'-P-C4' energy: -27.851 flat angles P-C4'-P energy: -25.119 tors. eta vs tors. theta energy: -47.163 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -559.590076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.590076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.890052 (E_RNA) where: Base-Base interactions energy: -420.346 where: short stacking energy: -160.202 Base-Backbone interact. energy: -0.007 local terms energy: -139.537064 where: bonds (distance) C4'-P energy: -15.906 bonds (distance) P-C4' energy: -25.107 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -16.859 tors. eta vs tors. theta energy: -49.906 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -565.513020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.513020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.944486 (E_RNA) where: Base-Base interactions energy: -410.349 where: short stacking energy: -159.391 Base-Backbone interact. energy: -0.164 local terms energy: -155.431816 where: bonds (distance) C4'-P energy: -27.812 bonds (distance) P-C4' energy: -28.057 flat angles C4'-P-C4' energy: -32.928 flat angles P-C4'-P energy: -18.527 tors. eta vs tors. theta energy: -48.108 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -497.563014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.563014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.940843 (E_RNA) where: Base-Base interactions energy: -377.636 where: short stacking energy: -141.510 Base-Backbone interact. energy: -0.344 local terms energy: -119.961326 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -14.802 flat angles C4'-P-C4' energy: -23.325 flat angles P-C4'-P energy: -20.099 tors. eta vs tors. theta energy: -39.844 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -486.681897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.681897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.877574 (E_RNA) where: Base-Base interactions energy: -352.799 where: short stacking energy: -127.586 Base-Backbone interact. energy: 3.152 local terms energy: -138.230528 where: bonds (distance) C4'-P energy: -23.758 bonds (distance) P-C4' energy: -29.440 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -13.445 tors. eta vs tors. theta energy: -40.457 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -611.673511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.673511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.775561 (E_RNA) where: Base-Base interactions energy: -447.030 where: short stacking energy: -171.466 Base-Backbone interact. energy: -0.001 local terms energy: -164.744487 where: bonds (distance) C4'-P energy: -24.673 bonds (distance) P-C4' energy: -27.750 flat angles C4'-P-C4' energy: -35.679 flat angles P-C4'-P energy: -26.480 tors. eta vs tors. theta energy: -50.163 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -605.122902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.122902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.202908 (E_RNA) where: Base-Base interactions energy: -443.047 where: short stacking energy: -170.771 Base-Backbone interact. energy: -0.002 local terms energy: -162.154064 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -30.938 flat angles C4'-P-C4' energy: -31.564 flat angles P-C4'-P energy: -24.230 tors. eta vs tors. theta energy: -52.242 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -600.767317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.767317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.984899 (E_RNA) where: Base-Base interactions energy: -435.928 where: short stacking energy: -164.522 Base-Backbone interact. energy: -0.003 local terms energy: -165.054248 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -31.036 flat angles C4'-P-C4' energy: -34.264 flat angles P-C4'-P energy: -25.639 tors. eta vs tors. theta energy: -49.115 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -586.415561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.415561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.535191 (E_RNA) where: Base-Base interactions energy: -425.394 where: short stacking energy: -158.221 Base-Backbone interact. energy: -0.001 local terms energy: -161.139690 where: bonds (distance) C4'-P energy: -27.501 bonds (distance) P-C4' energy: -27.039 flat angles C4'-P-C4' energy: -32.052 flat angles P-C4'-P energy: -26.447 tors. eta vs tors. theta energy: -48.101 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -585.488345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.488345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.717854 (E_RNA) where: Base-Base interactions energy: -432.688 where: short stacking energy: -171.763 Base-Backbone interact. energy: -0.004 local terms energy: -153.025742 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -24.331 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -21.496 tors. eta vs tors. theta energy: -52.499 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -577.459136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.459136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.993945 (E_RNA) where: Base-Base interactions energy: -417.490 where: short stacking energy: -161.804 Base-Backbone interact. energy: -0.000 local terms energy: -160.503186 where: bonds (distance) C4'-P energy: -26.286 bonds (distance) P-C4' energy: -27.456 flat angles C4'-P-C4' energy: -30.997 flat angles P-C4'-P energy: -27.315 tors. eta vs tors. theta energy: -48.448 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -558.245726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.245726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.603581 (E_RNA) where: Base-Base interactions energy: -410.943 where: short stacking energy: -160.436 Base-Backbone interact. energy: -0.001 local terms energy: -147.659873 where: bonds (distance) C4'-P energy: -20.825 bonds (distance) P-C4' energy: -24.157 flat angles C4'-P-C4' energy: -30.600 flat angles P-C4'-P energy: -24.163 tors. eta vs tors. theta energy: -47.915 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -567.080512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.080512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.901284 (E_RNA) where: Base-Base interactions energy: -416.122 where: short stacking energy: -162.802 Base-Backbone interact. energy: -0.027 local terms energy: -151.752817 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -26.616 flat angles C4'-P-C4' energy: -31.539 flat angles P-C4'-P energy: -19.199 tors. eta vs tors. theta energy: -50.208 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -488.556778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.556778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.660905 (E_RNA) where: Base-Base interactions energy: -368.153 where: short stacking energy: -136.393 Base-Backbone interact. energy: -0.448 local terms energy: -121.060129 where: bonds (distance) C4'-P energy: -16.357 bonds (distance) P-C4' energy: -18.145 flat angles C4'-P-C4' energy: -29.304 flat angles P-C4'-P energy: -19.000 tors. eta vs tors. theta energy: -38.255 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -476.866117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.866117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.047256 (E_RNA) where: Base-Base interactions energy: -359.341 where: short stacking energy: -134.358 Base-Backbone interact. energy: 1.342 local terms energy: -121.048142 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -17.623 flat angles C4'-P-C4' energy: -27.107 flat angles P-C4'-P energy: -11.893 tors. eta vs tors. theta energy: -39.669 Dist. restrs. and SS energy: 2.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -611.561100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.561100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.701634 (E_RNA) where: Base-Base interactions energy: -449.563 where: short stacking energy: -174.885 Base-Backbone interact. energy: -0.000 local terms energy: -162.137813 where: bonds (distance) C4'-P energy: -27.146 bonds (distance) P-C4' energy: -28.106 flat angles C4'-P-C4' energy: -31.478 flat angles P-C4'-P energy: -25.692 tors. eta vs tors. theta energy: -49.717 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -600.998645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.998645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.292101 (E_RNA) where: Base-Base interactions energy: -434.836 where: short stacking energy: -167.369 Base-Backbone interact. energy: -0.001 local terms energy: -166.621643 where: bonds (distance) C4'-P energy: -26.234 bonds (distance) P-C4' energy: -28.359 flat angles C4'-P-C4' energy: -33.953 flat angles P-C4'-P energy: -27.265 tors. eta vs tors. theta energy: -50.810 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -586.638897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.638897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.051065 (E_RNA) where: Base-Base interactions energy: -432.738 where: short stacking energy: -166.374 Base-Backbone interact. energy: -0.123 local terms energy: -154.189683 where: bonds (distance) C4'-P energy: -26.876 bonds (distance) P-C4' energy: -25.022 flat angles C4'-P-C4' energy: -29.250 flat angles P-C4'-P energy: -27.514 tors. eta vs tors. theta energy: -45.528 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -593.387916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.387916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.627936 (E_RNA) where: Base-Base interactions energy: -442.719 where: short stacking energy: -168.808 Base-Backbone interact. energy: 0.030 local terms energy: -150.938582 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -29.057 flat angles C4'-P-C4' energy: -28.383 flat angles P-C4'-P energy: -16.308 tors. eta vs tors. theta energy: -49.735 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -570.330782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.330782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.701779 (E_RNA) where: Base-Base interactions energy: -425.691 where: short stacking energy: -162.799 Base-Backbone interact. energy: -0.001 local terms energy: -145.009558 where: bonds (distance) C4'-P energy: -19.351 bonds (distance) P-C4' energy: -23.994 flat angles C4'-P-C4' energy: -31.039 flat angles P-C4'-P energy: -20.860 tors. eta vs tors. theta energy: -49.765 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -568.801612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.801612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.095279 (E_RNA) where: Base-Base interactions energy: -418.764 where: short stacking energy: -161.795 Base-Backbone interact. energy: -0.012 local terms energy: -150.318994 where: bonds (distance) C4'-P energy: -32.396 bonds (distance) P-C4' energy: -27.591 flat angles C4'-P-C4' energy: -24.213 flat angles P-C4'-P energy: -20.872 tors. eta vs tors. theta energy: -45.247 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -559.771813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.771813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.394319 (E_RNA) where: Base-Base interactions energy: -417.127 where: short stacking energy: -154.848 Base-Backbone interact. energy: 0.173 local terms energy: -143.441116 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -22.088 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -17.016 tors. eta vs tors. theta energy: -48.840 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -548.943519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.943519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.089712 (E_RNA) where: Base-Base interactions energy: -406.242 where: short stacking energy: -156.412 Base-Backbone interact. energy: -0.002 local terms energy: -142.845832 where: bonds (distance) C4'-P energy: -21.845 bonds (distance) P-C4' energy: -22.863 flat angles C4'-P-C4' energy: -29.425 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -46.332 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -486.754053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.754053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.398575 (E_RNA) where: Base-Base interactions energy: -362.031 where: short stacking energy: -127.767 Base-Backbone interact. energy: -0.155 local terms energy: -126.211867 where: bonds (distance) C4'-P energy: -19.846 bonds (distance) P-C4' energy: -21.025 flat angles C4'-P-C4' energy: -26.447 flat angles P-C4'-P energy: -18.846 tors. eta vs tors. theta energy: -40.049 Dist. restrs. and SS energy: 1.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -478.418747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.418747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.847640 (E_RNA) where: Base-Base interactions energy: -363.920 where: short stacking energy: -134.018 Base-Backbone interact. energy: -0.193 local terms energy: -119.912133 where: bonds (distance) C4'-P energy: -20.697 bonds (distance) P-C4' energy: -16.657 flat angles C4'-P-C4' energy: -27.696 flat angles P-C4'-P energy: -18.426 tors. eta vs tors. theta energy: -36.436 Dist. restrs. and SS energy: 5.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -611.561422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.561422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.683213 (E_RNA) where: Base-Base interactions energy: -441.600 where: short stacking energy: -172.158 Base-Backbone interact. energy: -0.016 local terms energy: -170.067377 where: bonds (distance) C4'-P energy: -33.807 bonds (distance) P-C4' energy: -26.805 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -26.752 tors. eta vs tors. theta energy: -50.913 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -602.419519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.419519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.887810 (E_RNA) where: Base-Base interactions energy: -436.065 where: short stacking energy: -169.953 Base-Backbone interact. energy: -0.002 local terms energy: -167.318134 where: bonds (distance) C4'-P energy: -30.457 bonds (distance) P-C4' energy: -27.427 flat angles C4'-P-C4' energy: -35.124 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -51.094 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.497 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -598.547096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.547096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.995450 (E_RNA) where: Base-Base interactions energy: -445.957 where: short stacking energy: -172.318 Base-Backbone interact. energy: -0.004 local terms energy: -153.034604 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -31.213 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -18.294 tors. eta vs tors. theta energy: -50.230 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -581.515968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.515968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.095937 (E_RNA) where: Base-Base interactions energy: -425.580 where: short stacking energy: -164.539 Base-Backbone interact. energy: -0.007 local terms energy: -156.508425 where: bonds (distance) C4'-P energy: -19.072 bonds (distance) P-C4' energy: -29.867 flat angles C4'-P-C4' energy: -33.797 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: -49.641 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -570.276470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.276470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.574854 (E_RNA) where: Base-Base interactions energy: -414.763 where: short stacking energy: -161.166 Base-Backbone interact. energy: -0.017 local terms energy: -155.794669 where: bonds (distance) C4'-P energy: -31.682 bonds (distance) P-C4' energy: -27.449 flat angles C4'-P-C4' energy: -24.601 flat angles P-C4'-P energy: -24.325 tors. eta vs tors. theta energy: -47.737 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -579.571743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.571743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.980865 (E_RNA) where: Base-Base interactions energy: -422.391 where: short stacking energy: -163.324 Base-Backbone interact. energy: -0.009 local terms energy: -157.580678 where: bonds (distance) C4'-P energy: -27.639 bonds (distance) P-C4' energy: -28.830 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -19.053 tors. eta vs tors. theta energy: -50.207 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -569.911847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.911847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.244451 (E_RNA) where: Base-Base interactions energy: -417.704 where: short stacking energy: -159.474 Base-Backbone interact. energy: -0.003 local terms energy: -152.537724 where: bonds (distance) C4'-P energy: -24.216 bonds (distance) P-C4' energy: -22.877 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -26.295 tors. eta vs tors. theta energy: -48.843 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -567.041660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.041660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.659699 (E_RNA) where: Base-Base interactions energy: -418.546 where: short stacking energy: -157.764 Base-Backbone interact. energy: -0.091 local terms energy: -149.204788 where: bonds (distance) C4'-P energy: -19.758 bonds (distance) P-C4' energy: -23.601 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -25.639 tors. eta vs tors. theta energy: -48.728 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -501.892842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.892842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.660794 (E_RNA) where: Base-Base interactions energy: -365.183 where: short stacking energy: -138.427 Base-Backbone interact. energy: -1.962 local terms energy: -136.515273 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -22.395 flat angles C4'-P-C4' energy: -26.884 flat angles P-C4'-P energy: -19.146 tors. eta vs tors. theta energy: -41.253 Dist. restrs. and SS energy: 1.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -475.599895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.599895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.442315 (E_RNA) where: Base-Base interactions energy: -358.420 where: short stacking energy: -134.650 Base-Backbone interact. energy: 1.239 local terms energy: -123.218115 where: bonds (distance) C4'-P energy: -21.761 bonds (distance) P-C4' energy: -19.251 flat angles C4'-P-C4' energy: -27.777 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -30.832 Dist. restrs. and SS energy: 3.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.957 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -606.041439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.041439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.240235 (E_RNA) where: Base-Base interactions energy: -444.260 where: short stacking energy: -171.751 Base-Backbone interact. energy: -0.001 local terms energy: -162.302685 where: bonds (distance) C4'-P energy: -27.110 bonds (distance) P-C4' energy: -29.097 flat angles C4'-P-C4' energy: -28.578 flat angles P-C4'-P energy: -28.347 tors. eta vs tors. theta energy: -49.172 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -601.688559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.688559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.938455 (E_RNA) where: Base-Base interactions energy: -437.453 where: short stacking energy: -170.594 Base-Backbone interact. energy: -0.156 local terms energy: -164.328812 where: bonds (distance) C4'-P energy: -27.674 bonds (distance) P-C4' energy: -26.997 flat angles C4'-P-C4' energy: -36.169 flat angles P-C4'-P energy: -24.125 tors. eta vs tors. theta energy: -49.364 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -596.233390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.233390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.436233 (E_RNA) where: Base-Base interactions energy: -434.721 where: short stacking energy: -167.452 Base-Backbone interact. energy: -0.004 local terms energy: -161.711380 where: bonds (distance) C4'-P energy: -21.779 bonds (distance) P-C4' energy: -29.059 flat angles C4'-P-C4' energy: -33.440 flat angles P-C4'-P energy: -25.259 tors. eta vs tors. theta energy: -52.174 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -586.275784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.275784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.705418 (E_RNA) where: Base-Base interactions energy: -434.379 where: short stacking energy: -165.471 Base-Backbone interact. energy: -0.078 local terms energy: -152.248504 where: bonds (distance) C4'-P energy: -18.102 bonds (distance) P-C4' energy: -28.453 flat angles C4'-P-C4' energy: -33.901 flat angles P-C4'-P energy: -22.387 tors. eta vs tors. theta energy: -49.406 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -577.558604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.558604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.940354 (E_RNA) where: Base-Base interactions energy: -428.796 where: short stacking energy: -163.119 Base-Backbone interact. energy: -0.042 local terms energy: -149.102124 where: bonds (distance) C4'-P energy: -27.261 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -27.836 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -47.691 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -554.592585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.592585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.822079 (E_RNA) where: Base-Base interactions energy: -420.993 where: short stacking energy: -160.355 Base-Backbone interact. energy: -0.003 local terms energy: -135.337556 where: bonds (distance) C4'-P energy: -23.653 bonds (distance) P-C4' energy: -22.780 flat angles C4'-P-C4' energy: -25.063 flat angles P-C4'-P energy: -15.061 tors. eta vs tors. theta energy: -48.781 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.511 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -577.862607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.862607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.358943 (E_RNA) where: Base-Base interactions energy: -428.216 where: short stacking energy: -172.623 Base-Backbone interact. energy: -0.013 local terms energy: -150.518559 where: bonds (distance) C4'-P energy: -25.359 bonds (distance) P-C4' energy: -28.091 flat angles C4'-P-C4' energy: -32.234 flat angles P-C4'-P energy: -16.063 tors. eta vs tors. theta energy: -48.771 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -573.744214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.744214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.073819 (E_RNA) where: Base-Base interactions energy: -415.308 where: short stacking energy: -159.705 Base-Backbone interact. energy: -0.651 local terms energy: -159.121592 where: bonds (distance) C4'-P energy: -32.701 bonds (distance) P-C4' energy: -22.497 flat angles C4'-P-C4' energy: -29.088 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -51.170 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.007 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -517.467312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.467312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.353379 (E_RNA) where: Base-Base interactions energy: -374.202 where: short stacking energy: -131.002 Base-Backbone interact. energy: 0.455 local terms energy: -144.628819 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -25.477 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -24.910 tors. eta vs tors. theta energy: -37.460 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -512.478087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.478087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.682089 (E_RNA) where: Base-Base interactions energy: -373.671 where: short stacking energy: -141.557 Base-Backbone interact. energy: -1.365 local terms energy: -138.646049 where: bonds (distance) C4'-P energy: -25.786 bonds (distance) P-C4' energy: -23.478 flat angles C4'-P-C4' energy: -26.397 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -39.068 Dist. restrs. and SS energy: 1.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -610.985860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.985860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.044848 (E_RNA) where: Base-Base interactions energy: -442.056 where: short stacking energy: -171.431 Base-Backbone interact. energy: -0.001 local terms energy: -168.987345 where: bonds (distance) C4'-P energy: -31.434 bonds (distance) P-C4' energy: -31.496 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -23.527 tors. eta vs tors. theta energy: -50.509 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -600.476824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.476824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.560258 (E_RNA) where: Base-Base interactions energy: -439.319 where: short stacking energy: -170.307 Base-Backbone interact. energy: -0.001 local terms energy: -161.239946 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -31.264 flat angles C4'-P-C4' energy: -32.542 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -50.497 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -598.648242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.648242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.974473 (E_RNA) where: Base-Base interactions energy: -429.637 where: short stacking energy: -164.619 Base-Backbone interact. energy: -0.000 local terms energy: -169.337493 where: bonds (distance) C4'-P energy: -31.370 bonds (distance) P-C4' energy: -29.609 flat angles C4'-P-C4' energy: -32.861 flat angles P-C4'-P energy: -27.731 tors. eta vs tors. theta energy: -47.766 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -589.813398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.813398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.149004 (E_RNA) where: Base-Base interactions energy: -431.258 where: short stacking energy: -164.519 Base-Backbone interact. energy: -0.157 local terms energy: -158.734540 where: bonds (distance) C4'-P energy: -28.193 bonds (distance) P-C4' energy: -28.819 flat angles C4'-P-C4' energy: -33.112 flat angles P-C4'-P energy: -19.058 tors. eta vs tors. theta energy: -49.553 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -578.283525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.283525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.479134 (E_RNA) where: Base-Base interactions energy: -424.229 where: short stacking energy: -157.353 Base-Backbone interact. energy: -0.001 local terms energy: -154.248556 where: bonds (distance) C4'-P energy: -22.596 bonds (distance) P-C4' energy: -28.112 flat angles C4'-P-C4' energy: -30.991 flat angles P-C4'-P energy: -25.483 tors. eta vs tors. theta energy: -47.067 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -573.762508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.762508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.045407 (E_RNA) where: Base-Base interactions energy: -423.555 where: short stacking energy: -157.214 Base-Backbone interact. energy: -0.045 local terms energy: -150.445366 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -23.935 flat angles C4'-P-C4' energy: -29.010 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -45.246 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -561.716723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.716723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.868790 (E_RNA) where: Base-Base interactions energy: -415.198 where: short stacking energy: -158.368 Base-Backbone interact. energy: -0.126 local terms energy: -146.544252 where: bonds (distance) C4'-P energy: -16.450 bonds (distance) P-C4' energy: -28.001 flat angles C4'-P-C4' energy: -32.498 flat angles P-C4'-P energy: -19.690 tors. eta vs tors. theta energy: -49.906 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -568.414718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.414718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.813209 (E_RNA) where: Base-Base interactions energy: -411.501 where: short stacking energy: -160.229 Base-Backbone interact. energy: -0.291 local terms energy: -157.770913 where: bonds (distance) C4'-P energy: -27.830 bonds (distance) P-C4' energy: -28.743 flat angles C4'-P-C4' energy: -30.012 flat angles P-C4'-P energy: -21.594 tors. eta vs tors. theta energy: -49.592 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.750 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -500.004012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.004012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.513027 (E_RNA) where: Base-Base interactions energy: -379.877 where: short stacking energy: -141.196 Base-Backbone interact. energy: 0.380 local terms energy: -122.015741 where: bonds (distance) C4'-P energy: -21.218 bonds (distance) P-C4' energy: -10.980 flat angles C4'-P-C4' energy: -31.749 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -35.249 Dist. restrs. and SS energy: 1.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -504.273627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.273627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.040162 (E_RNA) where: Base-Base interactions energy: -366.165 where: short stacking energy: -137.429 Base-Backbone interact. energy: -0.031 local terms energy: -138.844846 where: bonds (distance) C4'-P energy: -19.304 bonds (distance) P-C4' energy: -29.092 flat angles C4'-P-C4' energy: -28.170 flat angles P-C4'-P energy: -22.748 tors. eta vs tors. theta energy: -39.530 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -608.409955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.409955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.664916 (E_RNA) where: Base-Base interactions energy: -440.462 where: short stacking energy: -171.827 Base-Backbone interact. energy: -0.002 local terms energy: -168.200871 where: bonds (distance) C4'-P energy: -28.989 bonds (distance) P-C4' energy: -32.465 flat angles C4'-P-C4' energy: -30.615 flat angles P-C4'-P energy: -26.061 tors. eta vs tors. theta energy: -50.070 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -599.250287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.250287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.344712 (E_RNA) where: Base-Base interactions energy: -441.842 where: short stacking energy: -166.888 Base-Backbone interact. energy: -0.028 local terms energy: -157.474425 where: bonds (distance) C4'-P energy: -27.389 bonds (distance) P-C4' energy: -31.544 flat angles C4'-P-C4' energy: -29.343 flat angles P-C4'-P energy: -19.690 tors. eta vs tors. theta energy: -49.507 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -592.297879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.297879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.560889 (E_RNA) where: Base-Base interactions energy: -435.013 where: short stacking energy: -168.569 Base-Backbone interact. energy: -0.866 local terms energy: -156.681649 where: bonds (distance) C4'-P energy: -23.111 bonds (distance) P-C4' energy: -27.763 flat angles C4'-P-C4' energy: -28.651 flat angles P-C4'-P energy: -27.587 tors. eta vs tors. theta energy: -49.570 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -591.345517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.345517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.536914 (E_RNA) where: Base-Base interactions energy: -431.138 where: short stacking energy: -165.022 Base-Backbone interact. energy: -0.042 local terms energy: -160.357216 where: bonds (distance) C4'-P energy: -29.642 bonds (distance) P-C4' energy: -26.964 flat angles C4'-P-C4' energy: -29.777 flat angles P-C4'-P energy: -23.583 tors. eta vs tors. theta energy: -50.391 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -581.504954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.504954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.089165 (E_RNA) where: Base-Base interactions energy: -430.782 where: short stacking energy: -168.182 Base-Backbone interact. energy: -0.003 local terms energy: -151.303708 where: bonds (distance) C4'-P energy: -24.398 bonds (distance) P-C4' energy: -32.848 flat angles C4'-P-C4' energy: -30.748 flat angles P-C4'-P energy: -16.100 tors. eta vs tors. theta energy: -47.209 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -583.003253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.003253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.269091 (E_RNA) where: Base-Base interactions energy: -433.254 where: short stacking energy: -169.330 Base-Backbone interact. energy: -0.001 local terms energy: -150.013866 where: bonds (distance) C4'-P energy: -22.994 bonds (distance) P-C4' energy: -28.166 flat angles C4'-P-C4' energy: -24.989 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -50.061 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -567.872727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.872727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.243299 (E_RNA) where: Base-Base interactions energy: -419.981 where: short stacking energy: -158.630 Base-Backbone interact. energy: -0.596 local terms energy: -147.666366 where: bonds (distance) C4'-P energy: -25.538 bonds (distance) P-C4' energy: -22.758 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -19.819 tors. eta vs tors. theta energy: -49.189 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -570.845422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.845422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.183582 (E_RNA) where: Base-Base interactions energy: -416.169 where: short stacking energy: -163.324 Base-Backbone interact. energy: -0.292 local terms energy: -154.723090 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -26.570 flat angles C4'-P-C4' energy: -28.593 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -47.750 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -509.509153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.509153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.054549 (E_RNA) where: Base-Base interactions energy: -382.900 where: short stacking energy: -136.935 Base-Backbone interact. energy: -0.044 local terms energy: -128.191778 where: bonds (distance) C4'-P energy: -17.494 bonds (distance) P-C4' energy: -22.784 flat angles C4'-P-C4' energy: -27.870 flat angles P-C4'-P energy: -19.940 tors. eta vs tors. theta energy: -40.104 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.082 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -497.943862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.943862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.382119 (E_RNA) where: Base-Base interactions energy: -367.597 where: short stacking energy: -136.659 Base-Backbone interact. energy: 0.718 local terms energy: -131.502573 where: bonds (distance) C4'-P energy: -20.263 bonds (distance) P-C4' energy: -25.612 flat angles C4'-P-C4' energy: -25.095 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -37.395 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -607.451632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.451632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.582583 (E_RNA) where: Base-Base interactions energy: -441.672 where: short stacking energy: -176.337 Base-Backbone interact. energy: -0.001 local terms energy: -165.910022 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -27.341 flat angles C4'-P-C4' energy: -30.949 flat angles P-C4'-P energy: -28.607 tors. eta vs tors. theta energy: -52.310 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -600.074823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.074823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.233365 (E_RNA) where: Base-Base interactions energy: -436.848 where: short stacking energy: -169.318 Base-Backbone interact. energy: -0.003 local terms energy: -163.382469 where: bonds (distance) C4'-P energy: -30.703 bonds (distance) P-C4' energy: -27.786 flat angles C4'-P-C4' energy: -31.493 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -49.660 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -594.511142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.511142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.949895 (E_RNA) where: Base-Base interactions energy: -431.718 where: short stacking energy: -162.958 Base-Backbone interact. energy: -0.393 local terms energy: -162.838493 where: bonds (distance) C4'-P energy: -27.641 bonds (distance) P-C4' energy: -29.405 flat angles C4'-P-C4' energy: -34.001 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: -50.024 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -590.005941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.005941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.162263 (E_RNA) where: Base-Base interactions energy: -429.350 where: short stacking energy: -165.788 Base-Backbone interact. energy: -0.000 local terms energy: -161.125355 where: bonds (distance) C4'-P energy: -27.451 bonds (distance) P-C4' energy: -24.568 flat angles C4'-P-C4' energy: -33.093 flat angles P-C4'-P energy: -26.392 tors. eta vs tors. theta energy: -49.620 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -587.545390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.545390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.675996 (E_RNA) where: Base-Base interactions energy: -428.107 where: short stacking energy: -164.629 Base-Backbone interact. energy: -0.001 local terms energy: -159.568872 where: bonds (distance) C4'-P energy: -23.653 bonds (distance) P-C4' energy: -30.041 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -26.588 tors. eta vs tors. theta energy: -50.290 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -568.194156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.194156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.444211 (E_RNA) where: Base-Base interactions energy: -419.707 where: short stacking energy: -163.372 Base-Backbone interact. energy: -0.000 local terms energy: -148.737118 where: bonds (distance) C4'-P energy: -29.368 bonds (distance) P-C4' energy: -22.332 flat angles C4'-P-C4' energy: -28.305 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -48.154 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -571.859983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.859983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.249082 (E_RNA) where: Base-Base interactions energy: -423.628 where: short stacking energy: -159.753 Base-Backbone interact. energy: -0.004 local terms energy: -148.617376 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -23.522 flat angles C4'-P-C4' energy: -28.200 flat angles P-C4'-P energy: -21.609 tors. eta vs tors. theta energy: -48.600 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -570.864793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.864793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.129234 (E_RNA) where: Base-Base interactions energy: -417.782 where: short stacking energy: -160.836 Base-Backbone interact. energy: -0.158 local terms energy: -153.189444 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -24.828 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -20.586 tors. eta vs tors. theta energy: -50.148 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -503.643753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.643753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.713050 (E_RNA) where: Base-Base interactions energy: -376.170 where: short stacking energy: -134.895 Base-Backbone interact. energy: 1.602 local terms energy: -130.144524 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -23.779 flat angles C4'-P-C4' energy: -25.945 flat angles P-C4'-P energy: -17.680 tors. eta vs tors. theta energy: -36.807 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -486.249960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.249960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.254217 (E_RNA) where: Base-Base interactions energy: -365.565 where: short stacking energy: -132.709 Base-Backbone interact. energy: -0.333 local terms energy: -122.741269 where: bonds (distance) C4'-P energy: -25.076 bonds (distance) P-C4' energy: -14.707 flat angles C4'-P-C4' energy: -28.262 flat angles P-C4'-P energy: -19.217 tors. eta vs tors. theta energy: -35.480 Dist. restrs. and SS energy: 2.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -619.527931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.527931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.578134 (E_RNA) where: Base-Base interactions energy: -447.215 where: short stacking energy: -169.299 Base-Backbone interact. energy: -0.001 local terms energy: -172.361297 where: bonds (distance) C4'-P energy: -27.949 bonds (distance) P-C4' energy: -29.893 flat angles C4'-P-C4' energy: -35.035 flat angles P-C4'-P energy: -26.819 tors. eta vs tors. theta energy: -52.666 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -606.204085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.204085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.312576 (E_RNA) where: Base-Base interactions energy: -445.034 where: short stacking energy: -170.376 Base-Backbone interact. energy: -0.001 local terms energy: -161.278044 where: bonds (distance) C4'-P energy: -28.881 bonds (distance) P-C4' energy: -30.022 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -49.893 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -589.746297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.746297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.179210 (E_RNA) where: Base-Base interactions energy: -429.692 where: short stacking energy: -161.367 Base-Backbone interact. energy: -0.000 local terms energy: -160.487348 where: bonds (distance) C4'-P energy: -29.472 bonds (distance) P-C4' energy: -29.626 flat angles C4'-P-C4' energy: -30.100 flat angles P-C4'-P energy: -20.277 tors. eta vs tors. theta energy: -51.013 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -581.358150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.358150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.578104 (E_RNA) where: Base-Base interactions energy: -436.365 where: short stacking energy: -166.389 Base-Backbone interact. energy: -0.042 local terms energy: -145.171424 where: bonds (distance) C4'-P energy: -19.992 bonds (distance) P-C4' energy: -25.955 flat angles C4'-P-C4' energy: -31.724 flat angles P-C4'-P energy: -19.748 tors. eta vs tors. theta energy: -47.752 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -568.369414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.369414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.668351 (E_RNA) where: Base-Base interactions energy: -420.248 where: short stacking energy: -160.382 Base-Backbone interact. energy: -0.007 local terms energy: -148.682926 where: bonds (distance) C4'-P energy: -20.387 bonds (distance) P-C4' energy: -28.578 flat angles C4'-P-C4' energy: -33.155 flat angles P-C4'-P energy: -17.484 tors. eta vs tors. theta energy: -49.079 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -580.099864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.099864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.448488 (E_RNA) where: Base-Base interactions energy: -430.021 where: short stacking energy: -167.894 Base-Backbone interact. energy: -0.004 local terms energy: -150.423375 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -28.574 flat angles C4'-P-C4' energy: -27.848 flat angles P-C4'-P energy: -20.351 tors. eta vs tors. theta energy: -49.374 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -554.543612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.543612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.022636 (E_RNA) where: Base-Base interactions energy: -426.186 where: short stacking energy: -168.336 Base-Backbone interact. energy: -0.163 local terms energy: -128.673324 where: bonds (distance) C4'-P energy: -14.320 bonds (distance) P-C4' energy: -18.240 flat angles C4'-P-C4' energy: -26.801 flat angles P-C4'-P energy: -20.013 tors. eta vs tors. theta energy: -49.300 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -559.401405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.401405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.888333 (E_RNA) where: Base-Base interactions energy: -415.054 where: short stacking energy: -161.668 Base-Backbone interact. energy: -0.001 local terms energy: -144.833994 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -23.515 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -48.355 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -485.272546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.272546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.979548 (E_RNA) where: Base-Base interactions energy: -357.411 where: short stacking energy: -124.217 Base-Backbone interact. energy: 1.005 local terms energy: -129.573238 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -24.047 flat angles C4'-P-C4' energy: -28.212 flat angles P-C4'-P energy: -17.634 tors. eta vs tors. theta energy: -37.434 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -499.486940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.486940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.853593 (E_RNA) where: Base-Base interactions energy: -383.956 where: short stacking energy: -145.229 Base-Backbone interact. energy: 3.735 local terms energy: -119.632973 where: bonds (distance) C4'-P energy: -17.487 bonds (distance) P-C4' energy: -14.723 flat angles C4'-P-C4' energy: -26.154 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -40.644 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -601.833845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.833845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.995769 (E_RNA) where: Base-Base interactions energy: -440.572 where: short stacking energy: -173.757 Base-Backbone interact. energy: -0.005 local terms energy: -161.977510 where: bonds (distance) C4'-P energy: -25.043 bonds (distance) P-C4' energy: -30.348 flat angles C4'-P-C4' energy: -35.121 flat angles P-C4'-P energy: -21.268 tors. eta vs tors. theta energy: -50.197 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -605.199840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.199840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.390446 (E_RNA) where: Base-Base interactions energy: -442.179 where: short stacking energy: -173.955 Base-Backbone interact. energy: -0.001 local terms energy: -163.210701 where: bonds (distance) C4'-P energy: -25.979 bonds (distance) P-C4' energy: -29.176 flat angles C4'-P-C4' energy: -33.069 flat angles P-C4'-P energy: -25.618 tors. eta vs tors. theta energy: -49.369 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -583.763585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.763585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.829772 (E_RNA) where: Base-Base interactions energy: -438.927 where: short stacking energy: -169.092 Base-Backbone interact. energy: -0.002 local terms energy: -144.900708 where: bonds (distance) C4'-P energy: -22.642 bonds (distance) P-C4' energy: -26.819 flat angles C4'-P-C4' energy: -29.362 flat angles P-C4'-P energy: -17.502 tors. eta vs tors. theta energy: -48.576 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -583.822704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.822704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.461653 (E_RNA) where: Base-Base interactions energy: -426.546 where: short stacking energy: -167.299 Base-Backbone interact. energy: -0.003 local terms energy: -157.912358 where: bonds (distance) C4'-P energy: -28.665 bonds (distance) P-C4' energy: -30.530 flat angles C4'-P-C4' energy: -31.674 flat angles P-C4'-P energy: -20.032 tors. eta vs tors. theta energy: -47.010 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -588.007421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.007421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.303730 (E_RNA) where: Base-Base interactions energy: -433.546 where: short stacking energy: -170.070 Base-Backbone interact. energy: -0.003 local terms energy: -154.754173 where: bonds (distance) C4'-P energy: -28.720 bonds (distance) P-C4' energy: -26.585 flat angles C4'-P-C4' energy: -29.221 flat angles P-C4'-P energy: -20.933 tors. eta vs tors. theta energy: -49.296 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -577.390852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.390852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.641642 (E_RNA) where: Base-Base interactions energy: -427.473 where: short stacking energy: -165.933 Base-Backbone interact. energy: -0.001 local terms energy: -150.167964 where: bonds (distance) C4'-P energy: -28.234 bonds (distance) P-C4' energy: -23.074 flat angles C4'-P-C4' energy: -29.424 flat angles P-C4'-P energy: -19.941 tors. eta vs tors. theta energy: -49.496 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -566.379557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.379557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.550472 (E_RNA) where: Base-Base interactions energy: -421.505 where: short stacking energy: -163.586 Base-Backbone interact. energy: -0.007 local terms energy: -145.038810 where: bonds (distance) C4'-P energy: -21.285 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -27.550 flat angles P-C4'-P energy: -19.795 tors. eta vs tors. theta energy: -50.041 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -571.527945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.527945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.912440 (E_RNA) where: Base-Base interactions energy: -418.505 where: short stacking energy: -161.164 Base-Backbone interact. energy: -0.004 local terms energy: -153.403890 where: bonds (distance) C4'-P energy: -25.826 bonds (distance) P-C4' energy: -23.784 flat angles C4'-P-C4' energy: -30.418 flat angles P-C4'-P energy: -21.618 tors. eta vs tors. theta energy: -51.757 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -456.683454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.683454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.234540 (E_RNA) where: Base-Base interactions energy: -337.342 where: short stacking energy: -120.731 Base-Backbone interact. energy: 0.230 local terms energy: -121.122850 where: bonds (distance) C4'-P energy: -22.410 bonds (distance) P-C4' energy: -22.395 flat angles C4'-P-C4' energy: -25.505 flat angles P-C4'-P energy: -13.537 tors. eta vs tors. theta energy: -37.275 Dist. restrs. and SS energy: 1.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -506.346261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.346261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.824010 (E_RNA) where: Base-Base interactions energy: -380.178 where: short stacking energy: -143.274 Base-Backbone interact. energy: -0.029 local terms energy: -127.416729 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -22.613 flat angles C4'-P-C4' energy: -31.989 flat angles P-C4'-P energy: -13.156 tors. eta vs tors. theta energy: -37.610 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.799 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -604.123370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.123370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.343434 (E_RNA) where: Base-Base interactions energy: -439.841 where: short stacking energy: -167.861 Base-Backbone interact. energy: -0.002 local terms energy: -164.500697 where: bonds (distance) C4'-P energy: -29.659 bonds (distance) P-C4' energy: -29.348 flat angles C4'-P-C4' energy: -31.923 flat angles P-C4'-P energy: -24.967 tors. eta vs tors. theta energy: -48.604 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -603.279254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.279254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.613555 (E_RNA) where: Base-Base interactions energy: -440.314 where: short stacking energy: -168.399 Base-Backbone interact. energy: -0.003 local terms energy: -163.428073 where: bonds (distance) C4'-P energy: -30.089 bonds (distance) P-C4' energy: -26.491 flat angles C4'-P-C4' energy: -34.961 flat angles P-C4'-P energy: -20.800 tors. eta vs tors. theta energy: -51.088 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -591.692539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.692539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.946115 (E_RNA) where: Base-Base interactions energy: -434.550 where: short stacking energy: -165.601 Base-Backbone interact. energy: -0.006 local terms energy: -157.389875 where: bonds (distance) C4'-P energy: -24.271 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -32.921 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -51.499 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -588.749046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.749046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.135192 (E_RNA) where: Base-Base interactions energy: -441.187 where: short stacking energy: -169.840 Base-Backbone interact. energy: -0.008 local terms energy: -148.465729 where: bonds (distance) C4'-P energy: -25.042 bonds (distance) P-C4' energy: -24.725 flat angles C4'-P-C4' energy: -28.741 flat angles P-C4'-P energy: -21.377 tors. eta vs tors. theta energy: -48.580 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -582.546132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.546132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.684816 (E_RNA) where: Base-Base interactions energy: -428.749 where: short stacking energy: -166.037 Base-Backbone interact. energy: -0.001 local terms energy: -154.458205 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -25.269 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: -49.436 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.523 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -574.738806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.738806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.933426 (E_RNA) where: Base-Base interactions energy: -415.186 where: short stacking energy: -157.499 Base-Backbone interact. energy: -0.005 local terms energy: -159.742819 where: bonds (distance) C4'-P energy: -23.247 bonds (distance) P-C4' energy: -29.745 flat angles C4'-P-C4' energy: -31.334 flat angles P-C4'-P energy: -26.170 tors. eta vs tors. theta energy: -49.247 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -562.476503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.476503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.605010 (E_RNA) where: Base-Base interactions energy: -418.081 where: short stacking energy: -159.693 Base-Backbone interact. energy: -0.022 local terms energy: -144.656958 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -25.907 flat angles C4'-P-C4' energy: -28.432 flat angles P-C4'-P energy: -17.961 tors. eta vs tors. theta energy: -48.586 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -575.678314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.678314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.233255 (E_RNA) where: Base-Base interactions energy: -428.425 where: short stacking energy: -164.740 Base-Backbone interact. energy: -0.001 local terms energy: -147.806678 where: bonds (distance) C4'-P energy: -16.514 bonds (distance) P-C4' energy: -26.067 flat angles C4'-P-C4' energy: -32.533 flat angles P-C4'-P energy: -24.331 tors. eta vs tors. theta energy: -48.361 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -510.592287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.592287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.471988 (E_RNA) where: Base-Base interactions energy: -384.681 where: short stacking energy: -144.473 Base-Backbone interact. energy: 0.679 local terms energy: -127.469715 where: bonds (distance) C4'-P energy: -21.824 bonds (distance) P-C4' energy: -25.535 flat angles C4'-P-C4' energy: -28.273 flat angles P-C4'-P energy: -12.156 tors. eta vs tors. theta energy: -39.681 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -487.349227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.349227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.662136 (E_RNA) where: Base-Base interactions energy: -354.514 where: short stacking energy: -128.802 Base-Backbone interact. energy: 1.720 local terms energy: -135.868036 where: bonds (distance) C4'-P energy: -27.987 bonds (distance) P-C4' energy: -23.220 flat angles C4'-P-C4' energy: -25.589 flat angles P-C4'-P energy: -16.991 tors. eta vs tors. theta energy: -42.082 Dist. restrs. and SS energy: 1.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -610.967128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.967128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.241066 (E_RNA) where: Base-Base interactions energy: -441.818 where: short stacking energy: -170.493 Base-Backbone interact. energy: 0.077 local terms energy: -169.500467 where: bonds (distance) C4'-P energy: -29.183 bonds (distance) P-C4' energy: -32.137 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: -52.391 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -601.444213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.444213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.526374 (E_RNA) where: Base-Base interactions energy: -437.499 where: short stacking energy: -169.831 Base-Backbone interact. energy: -0.003 local terms energy: -164.023707 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -28.868 flat angles C4'-P-C4' energy: -31.291 flat angles P-C4'-P energy: -28.318 tors. eta vs tors. theta energy: -49.975 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -593.155855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.155855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.287595 (E_RNA) where: Base-Base interactions energy: -439.593 where: short stacking energy: -166.381 Base-Backbone interact. energy: -0.280 local terms energy: -153.414449 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -22.050 flat angles C4'-P-C4' energy: -30.437 flat angles P-C4'-P energy: -24.274 tors. eta vs tors. theta energy: -51.172 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -590.914238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.914238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.156554 (E_RNA) where: Base-Base interactions energy: -438.805 where: short stacking energy: -170.486 Base-Backbone interact. energy: -0.002 local terms energy: -152.349151 where: bonds (distance) C4'-P energy: -28.163 bonds (distance) P-C4' energy: -18.572 flat angles C4'-P-C4' energy: -32.036 flat angles P-C4'-P energy: -23.631 tors. eta vs tors. theta energy: -49.947 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -577.007244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.007244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.260551 (E_RNA) where: Base-Base interactions energy: -423.633 where: short stacking energy: -163.502 Base-Backbone interact. energy: -0.044 local terms energy: -158.502496 where: bonds (distance) C4'-P energy: -29.860 bonds (distance) P-C4' energy: -27.719 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -20.856 tors. eta vs tors. theta energy: -49.230 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.919 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -578.951050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.951050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.382724 (E_RNA) where: Base-Base interactions energy: -423.915 where: short stacking energy: -165.740 Base-Backbone interact. energy: -0.005 local terms energy: -155.557978 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -30.867 flat angles C4'-P-C4' energy: -30.869 flat angles P-C4'-P energy: -21.193 tors. eta vs tors. theta energy: -48.232 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -574.972283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.972283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.464856 (E_RNA) where: Base-Base interactions energy: -430.687 where: short stacking energy: -165.950 Base-Backbone interact. energy: -0.168 local terms energy: -144.609989 where: bonds (distance) C4'-P energy: -19.520 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -31.522 flat angles P-C4'-P energy: -18.518 tors. eta vs tors. theta energy: -48.008 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -570.213114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.213114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.424691 (E_RNA) where: Base-Base interactions energy: -410.874 where: short stacking energy: -159.940 Base-Backbone interact. energy: -0.290 local terms energy: -159.261112 where: bonds (distance) C4'-P energy: -28.237 bonds (distance) P-C4' energy: -25.013 flat angles C4'-P-C4' energy: -33.021 flat angles P-C4'-P energy: -24.418 tors. eta vs tors. theta energy: -48.572 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -508.047256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.047256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.623384 (E_RNA) where: Base-Base interactions energy: -376.490 where: short stacking energy: -140.516 Base-Backbone interact. energy: -0.308 local terms energy: -131.966392 where: bonds (distance) C4'-P energy: -17.755 bonds (distance) P-C4' energy: -23.275 flat angles C4'-P-C4' energy: -27.094 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -40.227 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -485.419982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.419982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.140396 (E_RNA) where: Base-Base interactions energy: -374.596 where: short stacking energy: -140.238 Base-Backbone interact. energy: 2.531 local terms energy: -115.075890 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -11.574 flat angles C4'-P-C4' energy: -28.995 flat angles P-C4'-P energy: -16.073 tors. eta vs tors. theta energy: -35.872 Dist. restrs. and SS energy: 1.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -608.865613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.865613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.012715 (E_RNA) where: Base-Base interactions energy: -440.492 where: short stacking energy: -169.388 Base-Backbone interact. energy: -0.292 local terms energy: -168.228109 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -31.988 flat angles C4'-P-C4' energy: -37.193 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -50.468 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -597.707406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.707406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.005263 (E_RNA) where: Base-Base interactions energy: -437.715 where: short stacking energy: -170.633 Base-Backbone interact. energy: -0.003 local terms energy: -160.287051 where: bonds (distance) C4'-P energy: -29.634 bonds (distance) P-C4' energy: -25.245 flat angles C4'-P-C4' energy: -32.149 flat angles P-C4'-P energy: -23.807 tors. eta vs tors. theta energy: -49.452 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -597.397082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.397082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.562260 (E_RNA) where: Base-Base interactions energy: -445.031 where: short stacking energy: -173.447 Base-Backbone interact. energy: -0.122 local terms energy: -152.408780 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -20.175 flat angles C4'-P-C4' energy: -33.498 flat angles P-C4'-P energy: -25.314 tors. eta vs tors. theta energy: -47.767 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -590.180380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.180380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.249559 (E_RNA) where: Base-Base interactions energy: -442.985 where: short stacking energy: -166.744 Base-Backbone interact. energy: -0.003 local terms energy: -147.261646 where: bonds (distance) C4'-P energy: -26.484 bonds (distance) P-C4' energy: -19.336 flat angles C4'-P-C4' energy: -27.273 flat angles P-C4'-P energy: -24.860 tors. eta vs tors. theta energy: -49.309 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -591.238226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.238226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.572168 (E_RNA) where: Base-Base interactions energy: -430.524 where: short stacking energy: -170.199 Base-Backbone interact. energy: -0.003 local terms energy: -161.045901 where: bonds (distance) C4'-P energy: -26.143 bonds (distance) P-C4' energy: -30.360 flat angles C4'-P-C4' energy: -33.959 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -47.225 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -583.953032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.953032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.281391 (E_RNA) where: Base-Base interactions energy: -429.135 where: short stacking energy: -162.982 Base-Backbone interact. energy: -0.042 local terms energy: -155.103944 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -30.277 flat angles C4'-P-C4' energy: -29.770 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -50.871 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -570.319092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.319092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.802584 (E_RNA) where: Base-Base interactions energy: -425.988 where: short stacking energy: -165.263 Base-Backbone interact. energy: -0.004 local terms energy: -144.810592 where: bonds (distance) C4'-P energy: -27.828 bonds (distance) P-C4' energy: -20.958 flat angles C4'-P-C4' energy: -25.947 flat angles P-C4'-P energy: -22.269 tors. eta vs tors. theta energy: -47.808 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -549.846130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.846130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.546201 (E_RNA) where: Base-Base interactions energy: -412.891 where: short stacking energy: -155.885 Base-Backbone interact. energy: -0.001 local terms energy: -137.654386 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -21.423 flat angles C4'-P-C4' energy: -28.422 flat angles P-C4'-P energy: -17.579 tors. eta vs tors. theta energy: -45.098 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -501.629808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.629808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.080530 (E_RNA) where: Base-Base interactions energy: -382.148 where: short stacking energy: -136.547 Base-Backbone interact. energy: 0.567 local terms energy: -121.499329 where: bonds (distance) C4'-P energy: -18.125 bonds (distance) P-C4' energy: -17.276 flat angles C4'-P-C4' energy: -27.566 flat angles P-C4'-P energy: -20.934 tors. eta vs tors. theta energy: -37.599 Dist. restrs. and SS energy: 1.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -507.493266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.493266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.307171 (E_RNA) where: Base-Base interactions energy: -387.427 where: short stacking energy: -136.806 Base-Backbone interact. energy: 0.030 local terms energy: -120.909869 where: bonds (distance) C4'-P energy: -13.451 bonds (distance) P-C4' energy: -24.665 flat angles C4'-P-C4' energy: -26.384 flat angles P-C4'-P energy: -17.689 tors. eta vs tors. theta energy: -38.721 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -604.819759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.819759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.905104 (E_RNA) where: Base-Base interactions energy: -442.315 where: short stacking energy: -170.216 Base-Backbone interact. energy: -0.010 local terms energy: -162.580449 where: bonds (distance) C4'-P energy: -26.784 bonds (distance) P-C4' energy: -29.392 flat angles C4'-P-C4' energy: -31.866 flat angles P-C4'-P energy: -24.301 tors. eta vs tors. theta energy: -50.237 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -607.999835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.999835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.224203 (E_RNA) where: Base-Base interactions energy: -442.859 where: short stacking energy: -171.666 Base-Backbone interact. energy: -0.000 local terms energy: -165.365224 where: bonds (distance) C4'-P energy: -26.892 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -31.487 flat angles P-C4'-P energy: -27.484 tors. eta vs tors. theta energy: -50.294 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -596.146712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.146712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.339536 (E_RNA) where: Base-Base interactions energy: -435.710 where: short stacking energy: -170.061 Base-Backbone interact. energy: -0.156 local terms energy: -160.932944 where: bonds (distance) C4'-P energy: -29.340 bonds (distance) P-C4' energy: -24.382 flat angles C4'-P-C4' energy: -33.030 flat angles P-C4'-P energy: -24.075 tors. eta vs tors. theta energy: -50.106 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.459 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -588.648626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.648626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.895369 (E_RNA) where: Base-Base interactions energy: -438.751 where: short stacking energy: -170.235 Base-Backbone interact. energy: 0.335 local terms energy: -150.552572 where: bonds (distance) C4'-P energy: -25.747 bonds (distance) P-C4' energy: -19.088 flat angles C4'-P-C4' energy: -33.676 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -50.634 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -581.371651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.371651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.586068 (E_RNA) where: Base-Base interactions energy: -427.987 where: short stacking energy: -166.082 Base-Backbone interact. energy: 0.112 local terms energy: -153.711077 where: bonds (distance) C4'-P energy: -25.700 bonds (distance) P-C4' energy: -23.326 flat angles C4'-P-C4' energy: -32.465 flat angles P-C4'-P energy: -23.783 tors. eta vs tors. theta energy: -48.437 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -575.366093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.366093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.471902 (E_RNA) where: Base-Base interactions energy: -423.569 where: short stacking energy: -159.272 Base-Backbone interact. energy: -0.001 local terms energy: -151.902449 where: bonds (distance) C4'-P energy: -18.832 bonds (distance) P-C4' energy: -31.181 flat angles C4'-P-C4' energy: -29.455 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -51.342 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -568.234745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.234745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.463521 (E_RNA) where: Base-Base interactions energy: -424.062 where: short stacking energy: -159.546 Base-Backbone interact. energy: -0.004 local terms energy: -144.397476 where: bonds (distance) C4'-P energy: -22.584 bonds (distance) P-C4' energy: -26.473 flat angles C4'-P-C4' energy: -22.381 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -48.495 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -504.978092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.978092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.951332 (E_RNA) where: Base-Base interactions energy: -373.056 where: short stacking energy: -138.916 Base-Backbone interact. energy: -0.090 local terms energy: -132.804913 where: bonds (distance) C4'-P energy: -27.238 bonds (distance) P-C4' energy: -21.695 flat angles C4'-P-C4' energy: -28.308 flat angles P-C4'-P energy: -16.520 tors. eta vs tors. theta energy: -39.045 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -549.751722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.751722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.103565 (E_RNA) where: Base-Base interactions energy: -415.207 where: short stacking energy: -160.580 Base-Backbone interact. energy: -0.011 local terms energy: -134.885893 where: bonds (distance) C4'-P energy: -23.077 bonds (distance) P-C4' energy: -12.953 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -20.548 tors. eta vs tors. theta energy: -47.396 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -503.401675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.401675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.463300 (E_RNA) where: Base-Base interactions energy: -380.896 where: short stacking energy: -139.739 Base-Backbone interact. energy: 0.046 local terms energy: -123.613641 where: bonds (distance) C4'-P energy: -12.954 bonds (distance) P-C4' energy: -25.132 flat angles C4'-P-C4' energy: -30.165 flat angles P-C4'-P energy: -16.339 tors. eta vs tors. theta energy: -39.024 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -602.263924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.263924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.608425 (E_RNA) where: Base-Base interactions energy: -442.471 where: short stacking energy: -173.170 Base-Backbone interact. energy: -0.121 local terms energy: -160.016094 where: bonds (distance) C4'-P energy: -31.670 bonds (distance) P-C4' energy: -23.751 flat angles C4'-P-C4' energy: -31.481 flat angles P-C4'-P energy: -25.082 tors. eta vs tors. theta energy: -48.032 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -602.135357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.135357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.528143 (E_RNA) where: Base-Base interactions energy: -448.253 where: short stacking energy: -169.985 Base-Backbone interact. energy: -0.001 local terms energy: -154.869295 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -23.287 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -26.372 tors. eta vs tors. theta energy: -49.450 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.595 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -586.839560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.839560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.106913 (E_RNA) where: Base-Base interactions energy: -434.832 where: short stacking energy: -167.092 Base-Backbone interact. energy: -0.355 local terms energy: -153.092392 where: bonds (distance) C4'-P energy: -25.360 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -31.291 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -50.087 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.173 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -595.306954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.306954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.548600 (E_RNA) where: Base-Base interactions energy: -440.122 where: short stacking energy: -172.480 Base-Backbone interact. energy: -0.130 local terms energy: -155.993936 where: bonds (distance) C4'-P energy: -22.070 bonds (distance) P-C4' energy: -26.290 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -22.076 tors. eta vs tors. theta energy: -53.221 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.698 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -582.183547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.183547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.109856 (E_RNA) where: Base-Base interactions energy: -419.965 where: short stacking energy: -160.211 Base-Backbone interact. energy: -0.015 local terms energy: -163.129377 where: bonds (distance) C4'-P energy: -27.907 bonds (distance) P-C4' energy: -33.479 flat angles C4'-P-C4' energy: -28.892 flat angles P-C4'-P energy: -21.276 tors. eta vs tors. theta energy: -51.576 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -579.035843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.035843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.602941 (E_RNA) where: Base-Base interactions energy: -423.929 where: short stacking energy: -162.694 Base-Backbone interact. energy: -0.575 local terms energy: -155.098732 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -30.990 flat angles C4'-P-C4' energy: -34.206 flat angles P-C4'-P energy: -19.394 tors. eta vs tors. theta energy: -47.790 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -570.012200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.012200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.432523 (E_RNA) where: Base-Base interactions energy: -427.255 where: short stacking energy: -159.416 Base-Backbone interact. energy: -0.002 local terms energy: -143.175445 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -22.678 flat angles C4'-P-C4' energy: -31.361 flat angles P-C4'-P energy: -17.783 tors. eta vs tors. theta energy: -50.306 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -514.932663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.932663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.184239 (E_RNA) where: Base-Base interactions energy: -391.218 where: short stacking energy: -136.486 Base-Backbone interact. energy: -0.349 local terms energy: -124.616987 where: bonds (distance) C4'-P energy: -11.200 bonds (distance) P-C4' energy: -25.385 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -19.602 tors. eta vs tors. theta energy: -38.413 Dist. restrs. and SS energy: 1.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -541.052734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.052734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.988495 (E_RNA) where: Base-Base interactions energy: -405.541 where: short stacking energy: -157.903 Base-Backbone interact. energy: -0.009 local terms energy: -136.438190 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -23.588 flat angles C4'-P-C4' energy: -26.581 flat angles P-C4'-P energy: -15.614 tors. eta vs tors. theta energy: -48.850 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -493.159236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.159236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.649998 (E_RNA) where: Base-Base interactions energy: -359.877 where: short stacking energy: -137.280 Base-Backbone interact. energy: -0.112 local terms energy: -135.932179 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -25.872 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -17.291 tors. eta vs tors. theta energy: -37.971 Dist. restrs. and SS energy: 2.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -610.391938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.391938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.885561 (E_RNA) where: Base-Base interactions energy: -443.169 where: short stacking energy: -174.474 Base-Backbone interact. energy: -0.511 local terms energy: -167.205694 where: bonds (distance) C4'-P energy: -30.169 bonds (distance) P-C4' energy: -31.839 flat angles C4'-P-C4' energy: -33.741 flat angles P-C4'-P energy: -20.835 tors. eta vs tors. theta energy: -50.622 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -608.293882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.293882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.423626 (E_RNA) where: Base-Base interactions energy: -442.424 where: short stacking energy: -171.397 Base-Backbone interact. energy: -0.001 local terms energy: -165.998650 where: bonds (distance) C4'-P energy: -28.838 bonds (distance) P-C4' energy: -32.355 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: -50.896 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -590.104958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.104958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.428074 (E_RNA) where: Base-Base interactions energy: -435.619 where: short stacking energy: -165.425 Base-Backbone interact. energy: -0.003 local terms energy: -154.806415 where: bonds (distance) C4'-P energy: -24.656 bonds (distance) P-C4' energy: -28.809 flat angles C4'-P-C4' energy: -27.252 flat angles P-C4'-P energy: -23.497 tors. eta vs tors. theta energy: -50.592 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -587.420546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.420546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.037669 (E_RNA) where: Base-Base interactions energy: -432.896 where: short stacking energy: -169.690 Base-Backbone interact. energy: -0.000 local terms energy: -155.141447 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -26.282 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -21.071 tors. eta vs tors. theta energy: -50.238 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -581.346655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.346655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.727710 (E_RNA) where: Base-Base interactions energy: -425.852 where: short stacking energy: -161.871 Base-Backbone interact. energy: -0.001 local terms energy: -156.611252 where: bonds (distance) C4'-P energy: -30.118 bonds (distance) P-C4' energy: -28.049 flat angles C4'-P-C4' energy: -28.328 flat angles P-C4'-P energy: -24.297 tors. eta vs tors. theta energy: -45.820 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.736 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -574.290295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.290295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.453548 (E_RNA) where: Base-Base interactions energy: -429.410 where: short stacking energy: -162.767 Base-Backbone interact. energy: -0.076 local terms energy: -144.968345 where: bonds (distance) C4'-P energy: -26.386 bonds (distance) P-C4' energy: -22.703 flat angles C4'-P-C4' energy: -28.232 flat angles P-C4'-P energy: -16.396 tors. eta vs tors. theta energy: -51.251 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -575.035443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.035443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.292919 (E_RNA) where: Base-Base interactions energy: -424.715 where: short stacking energy: -158.261 Base-Backbone interact. energy: -0.636 local terms energy: -149.942555 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -22.383 flat angles C4'-P-C4' energy: -30.269 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -47.461 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -563.112789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.112789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.594924 (E_RNA) where: Base-Base interactions energy: -404.759 where: short stacking energy: -154.005 Base-Backbone interact. energy: -0.004 local terms energy: -158.831706 where: bonds (distance) C4'-P energy: -27.957 bonds (distance) P-C4' energy: -30.315 flat angles C4'-P-C4' energy: -29.660 flat angles P-C4'-P energy: -20.835 tors. eta vs tors. theta energy: -50.064 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -489.727228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.727228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.383636 (E_RNA) where: Base-Base interactions energy: -372.219 where: short stacking energy: -137.396 Base-Backbone interact. energy: 1.994 local terms energy: -120.158785 where: bonds (distance) C4'-P energy: -16.220 bonds (distance) P-C4' energy: -18.523 flat angles C4'-P-C4' energy: -25.754 flat angles P-C4'-P energy: -20.570 tors. eta vs tors. theta energy: -39.092 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -491.854097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.854097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.035525 (E_RNA) where: Base-Base interactions energy: -361.957 where: short stacking energy: -137.155 Base-Backbone interact. energy: -0.174 local terms energy: -132.986895 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -25.609 flat angles C4'-P-C4' energy: -23.089 flat angles P-C4'-P energy: -18.112 tors. eta vs tors. theta energy: -38.415 Dist. restrs. and SS energy: 3.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -608.525204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.525204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.134744 (E_RNA) where: Base-Base interactions energy: -439.802 where: short stacking energy: -169.919 Base-Backbone interact. energy: -0.004 local terms energy: -169.809197 where: bonds (distance) C4'-P energy: -29.841 bonds (distance) P-C4' energy: -30.238 flat angles C4'-P-C4' energy: -35.810 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: -49.984 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.480 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -604.409701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.409701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.526293 (E_RNA) where: Base-Base interactions energy: -444.602 where: short stacking energy: -176.593 Base-Backbone interact. energy: -0.238 local terms energy: -159.686366 where: bonds (distance) C4'-P energy: -20.711 bonds (distance) P-C4' energy: -31.612 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -24.820 tors. eta vs tors. theta energy: -50.165 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -599.065258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.065258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.633740 (E_RNA) where: Base-Base interactions energy: -431.432 where: short stacking energy: -166.643 Base-Backbone interact. energy: -0.001 local terms energy: -168.201274 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -30.801 flat angles C4'-P-C4' energy: -33.382 flat angles P-C4'-P energy: -26.058 tors. eta vs tors. theta energy: -51.341 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -591.587719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.587719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.615514 (E_RNA) where: Base-Base interactions energy: -435.958 where: short stacking energy: -169.587 Base-Backbone interact. energy: -0.240 local terms energy: -155.417546 where: bonds (distance) C4'-P energy: -19.624 bonds (distance) P-C4' energy: -27.915 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -26.781 tors. eta vs tors. theta energy: -49.850 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -594.262848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.262848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.302309 (E_RNA) where: Base-Base interactions energy: -430.780 where: short stacking energy: -167.147 Base-Backbone interact. energy: -0.001 local terms energy: -165.583486 where: bonds (distance) C4'-P energy: -24.826 bonds (distance) P-C4' energy: -32.731 flat angles C4'-P-C4' energy: -34.498 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -50.964 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.061 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -580.493555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.493555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.094198 (E_RNA) where: Base-Base interactions energy: -423.467 where: short stacking energy: -165.417 Base-Backbone interact. energy: -0.044 local terms energy: -157.582894 where: bonds (distance) C4'-P energy: -24.667 bonds (distance) P-C4' energy: -29.841 flat angles C4'-P-C4' energy: -31.241 flat angles P-C4'-P energy: -21.159 tors. eta vs tors. theta energy: -50.675 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -568.943698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.943698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.225036 (E_RNA) where: Base-Base interactions energy: -415.305 where: short stacking energy: -160.860 Base-Backbone interact. energy: -0.014 local terms energy: -153.906776 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -25.595 flat angles C4'-P-C4' energy: -34.664 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -48.878 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -564.445785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.445785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.776103 (E_RNA) where: Base-Base interactions energy: -422.796 where: short stacking energy: -164.431 Base-Backbone interact. energy: -0.001 local terms energy: -141.979334 where: bonds (distance) C4'-P energy: -19.855 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -28.665 flat angles P-C4'-P energy: -20.082 tors. eta vs tors. theta energy: -48.803 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -496.445667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.445667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.683878 (E_RNA) where: Base-Base interactions energy: -373.720 where: short stacking energy: -138.842 Base-Backbone interact. energy: 0.755 local terms energy: -125.718729 where: bonds (distance) C4'-P energy: -27.053 bonds (distance) P-C4' energy: -19.743 flat angles C4'-P-C4' energy: -25.347 flat angles P-C4'-P energy: -13.689 tors. eta vs tors. theta energy: -39.888 Dist. restrs. and SS energy: 2.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -498.293148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.293148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.479113 (E_RNA) where: Base-Base interactions energy: -379.129 where: short stacking energy: -143.723 Base-Backbone interact. energy: -0.035 local terms energy: -121.314420 where: bonds (distance) C4'-P energy: -15.989 bonds (distance) P-C4' energy: -19.322 flat angles C4'-P-C4' energy: -27.382 flat angles P-C4'-P energy: -17.650 tors. eta vs tors. theta energy: -40.971 Dist. restrs. and SS energy: 2.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -609.274282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.274282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.733263 (E_RNA) where: Base-Base interactions energy: -436.721 where: short stacking energy: -173.206 Base-Backbone interact. energy: -0.122 local terms energy: -172.889974 where: bonds (distance) C4'-P energy: -29.695 bonds (distance) P-C4' energy: -28.452 flat angles C4'-P-C4' energy: -34.348 flat angles P-C4'-P energy: -28.273 tors. eta vs tors. theta energy: -52.123 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -605.262908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.262908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.524318 (E_RNA) where: Base-Base interactions energy: -446.801 where: short stacking energy: -176.711 Base-Backbone interact. energy: -0.042 local terms energy: -158.681920 where: bonds (distance) C4'-P energy: -27.295 bonds (distance) P-C4' energy: -26.200 flat angles C4'-P-C4' energy: -30.991 flat angles P-C4'-P energy: -25.071 tors. eta vs tors. theta energy: -49.126 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -595.737610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.737610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.783625 (E_RNA) where: Base-Base interactions energy: -438.279 where: short stacking energy: -168.828 Base-Backbone interact. energy: -0.001 local terms energy: -158.857319 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -24.627 flat angles C4'-P-C4' energy: -31.267 flat angles P-C4'-P energy: -27.777 tors. eta vs tors. theta energy: -50.840 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.354 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -591.796930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.796930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.946423 (E_RNA) where: Base-Base interactions energy: -434.602 where: short stacking energy: -166.577 Base-Backbone interact. energy: -0.003 local terms energy: -157.519803 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -32.790 flat angles C4'-P-C4' energy: -29.685 flat angles P-C4'-P energy: -22.938 tors. eta vs tors. theta energy: -50.194 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -570.980703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.980703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.552619 (E_RNA) where: Base-Base interactions energy: -430.848 where: short stacking energy: -167.997 Base-Backbone interact. energy: -0.000 local terms energy: -141.340817 where: bonds (distance) C4'-P energy: -20.998 bonds (distance) P-C4' energy: -19.163 flat angles C4'-P-C4' energy: -27.439 flat angles P-C4'-P energy: -26.051 tors. eta vs tors. theta energy: -47.690 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.636 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -575.868227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.868227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.930190 (E_RNA) where: Base-Base interactions energy: -430.563 where: short stacking energy: -159.750 Base-Backbone interact. energy: -0.006 local terms energy: -145.360500 where: bonds (distance) C4'-P energy: -18.967 bonds (distance) P-C4' energy: -26.021 flat angles C4'-P-C4' energy: -32.320 flat angles P-C4'-P energy: -19.190 tors. eta vs tors. theta energy: -48.863 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -566.098174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.098174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.517755 (E_RNA) where: Base-Base interactions energy: -423.810 where: short stacking energy: -160.320 Base-Backbone interact. energy: 0.530 local terms energy: -143.237529 where: bonds (distance) C4'-P energy: -16.538 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -27.857 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -48.587 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -555.996368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.996368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.240009 (E_RNA) where: Base-Base interactions energy: -423.058 where: short stacking energy: -162.884 Base-Backbone interact. energy: -0.018 local terms energy: -133.163868 where: bonds (distance) C4'-P energy: -18.331 bonds (distance) P-C4' energy: -18.401 flat angles C4'-P-C4' energy: -22.532 flat angles P-C4'-P energy: -25.827 tors. eta vs tors. theta energy: -48.073 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -491.123057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.123057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.952370 (E_RNA) where: Base-Base interactions energy: -353.896 where: short stacking energy: -136.623 Base-Backbone interact. energy: 0.918 local terms energy: -141.973978 where: bonds (distance) C4'-P energy: -31.301 bonds (distance) P-C4' energy: -25.893 flat angles C4'-P-C4' energy: -27.707 flat angles P-C4'-P energy: -16.369 tors. eta vs tors. theta energy: -40.704 Dist. restrs. and SS energy: 3.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -492.854587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.854587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.056609 (E_RNA) where: Base-Base interactions energy: -374.561 where: short stacking energy: -139.623 Base-Backbone interact. energy: 1.211 local terms energy: -120.707092 where: bonds (distance) C4'-P energy: -25.081 bonds (distance) P-C4' energy: -14.629 flat angles C4'-P-C4' energy: -28.444 flat angles P-C4'-P energy: -14.456 tors. eta vs tors. theta energy: -38.097 Dist. restrs. and SS energy: 1.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -613.987498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.987498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.699459 (E_RNA) where: Base-Base interactions energy: -443.967 where: short stacking energy: -176.389 Base-Backbone interact. energy: -0.630 local terms energy: -170.102147 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -32.355 flat angles C4'-P-C4' energy: -33.011 flat angles P-C4'-P energy: -26.277 tors. eta vs tors. theta energy: -50.270 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -605.918497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.918497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.412456 (E_RNA) where: Base-Base interactions energy: -440.466 where: short stacking energy: -169.841 Base-Backbone interact. energy: -0.005 local terms energy: -165.942111 where: bonds (distance) C4'-P energy: -32.823 bonds (distance) P-C4' energy: -23.316 flat angles C4'-P-C4' energy: -35.702 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -50.313 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -592.371757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.371757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.812285 (E_RNA) where: Base-Base interactions energy: -430.951 where: short stacking energy: -168.633 Base-Backbone interact. energy: 0.094 local terms energy: -161.954991 where: bonds (distance) C4'-P energy: -24.822 bonds (distance) P-C4' energy: -30.544 flat angles C4'-P-C4' energy: -30.123 flat angles P-C4'-P energy: -25.799 tors. eta vs tors. theta energy: -50.667 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -594.893935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.893935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.228352 (E_RNA) where: Base-Base interactions energy: -445.242 where: short stacking energy: -177.640 Base-Backbone interact. energy: -0.000 local terms energy: -149.986324 where: bonds (distance) C4'-P energy: -22.659 bonds (distance) P-C4' energy: -20.178 flat angles C4'-P-C4' energy: -32.952 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -49.840 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -580.259295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.259295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.887053 (E_RNA) where: Base-Base interactions energy: -430.196 where: short stacking energy: -164.752 Base-Backbone interact. energy: -0.001 local terms energy: -150.689893 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -25.726 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -47.904 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -575.827443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.827443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.291000 (E_RNA) where: Base-Base interactions energy: -421.368 where: short stacking energy: -161.839 Base-Backbone interact. energy: -0.007 local terms energy: -154.916242 where: bonds (distance) C4'-P energy: -16.849 bonds (distance) P-C4' energy: -31.702 flat angles C4'-P-C4' energy: -32.758 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -50.561 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -574.844155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.844155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.393134 (E_RNA) where: Base-Base interactions energy: -427.556 where: short stacking energy: -168.872 Base-Backbone interact. energy: -0.009 local terms energy: -147.827996 where: bonds (distance) C4'-P energy: -22.909 bonds (distance) P-C4' energy: -26.721 flat angles C4'-P-C4' energy: -26.347 flat angles P-C4'-P energy: -19.480 tors. eta vs tors. theta energy: -52.371 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -564.919573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.919573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.323143 (E_RNA) where: Base-Base interactions energy: -413.465 where: short stacking energy: -155.536 Base-Backbone interact. energy: -0.111 local terms energy: -151.747518 where: bonds (distance) C4'-P energy: -26.673 bonds (distance) P-C4' energy: -24.439 flat angles C4'-P-C4' energy: -29.460 flat angles P-C4'-P energy: -21.036 tors. eta vs tors. theta energy: -50.139 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -475.835780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.835780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.095168 (E_RNA) where: Base-Base interactions energy: -350.862 where: short stacking energy: -134.271 Base-Backbone interact. energy: 1.112 local terms energy: -129.345128 where: bonds (distance) C4'-P energy: -20.961 bonds (distance) P-C4' energy: -22.534 flat angles C4'-P-C4' energy: -26.823 flat angles P-C4'-P energy: -20.780 tors. eta vs tors. theta energy: -38.248 Dist. restrs. and SS energy: 3.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -493.605155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.605155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.460955 (E_RNA) where: Base-Base interactions energy: -362.606 where: short stacking energy: -140.022 Base-Backbone interact. energy: -0.051 local terms energy: -134.881008 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -20.043 flat angles C4'-P-C4' energy: -30.127 flat angles P-C4'-P energy: -20.061 tors. eta vs tors. theta energy: -41.549 Dist. restrs. and SS energy: 1.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.078 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -610.981743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.981743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.121934 (E_RNA) where: Base-Base interactions energy: -455.181 where: short stacking energy: -176.617 Base-Backbone interact. energy: -0.239 local terms energy: -155.701807 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -29.616 flat angles C4'-P-C4' energy: -30.015 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -50.088 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -603.322389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.322389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.468515 (E_RNA) where: Base-Base interactions energy: -435.882 where: short stacking energy: -165.330 Base-Backbone interact. energy: -0.001 local terms energy: -167.585407 where: bonds (distance) C4'-P energy: -27.072 bonds (distance) P-C4' energy: -31.209 flat angles C4'-P-C4' energy: -34.288 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -50.590 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -599.544617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.544617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.843368 (E_RNA) where: Base-Base interactions energy: -435.818 where: short stacking energy: -168.579 Base-Backbone interact. energy: -0.001 local terms energy: -164.125811 where: bonds (distance) C4'-P energy: -27.577 bonds (distance) P-C4' energy: -28.472 flat angles C4'-P-C4' energy: -35.624 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -48.612 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -587.171827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.171827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.420516 (E_RNA) where: Base-Base interactions energy: -437.520 where: short stacking energy: -170.029 Base-Backbone interact. energy: -0.166 local terms energy: -149.735419 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -31.555 flat angles C4'-P-C4' energy: -31.593 flat angles P-C4'-P energy: -14.533 tors. eta vs tors. theta energy: -48.425 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -589.625059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.625059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.799560 (E_RNA) where: Base-Base interactions energy: -439.303 where: short stacking energy: -167.321 Base-Backbone interact. energy: -0.045 local terms energy: -150.451430 where: bonds (distance) C4'-P energy: -23.213 bonds (distance) P-C4' energy: -21.996 flat angles C4'-P-C4' energy: -32.703 flat angles P-C4'-P energy: -21.773 tors. eta vs tors. theta energy: -50.767 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -576.802275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.802275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.975988 (E_RNA) where: Base-Base interactions energy: -428.985 where: short stacking energy: -166.730 Base-Backbone interact. energy: -0.002 local terms energy: -147.988245 where: bonds (distance) C4'-P energy: -21.997 bonds (distance) P-C4' energy: -31.108 flat angles C4'-P-C4' energy: -27.405 flat angles P-C4'-P energy: -17.823 tors. eta vs tors. theta energy: -49.655 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -572.952920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.952920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.249185 (E_RNA) where: Base-Base interactions energy: -420.554 where: short stacking energy: -162.731 Base-Backbone interact. energy: -0.281 local terms energy: -154.256331 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -25.002 flat angles C4'-P-C4' energy: -30.681 flat angles P-C4'-P energy: -26.458 tors. eta vs tors. theta energy: -46.983 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.843 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -554.117459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.117459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.301596 (E_RNA) where: Base-Base interactions energy: -413.594 where: short stacking energy: -159.539 Base-Backbone interact. energy: -0.010 local terms energy: -140.696941 where: bonds (distance) C4'-P energy: -25.156 bonds (distance) P-C4' energy: -17.905 flat angles C4'-P-C4' energy: -27.886 flat angles P-C4'-P energy: -20.900 tors. eta vs tors. theta energy: -48.851 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -469.903869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.903869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.648471 (E_RNA) where: Base-Base interactions energy: -361.935 where: short stacking energy: -134.940 Base-Backbone interact. energy: 9.085 local terms energy: -119.798338 where: bonds (distance) C4'-P energy: -21.292 bonds (distance) P-C4' energy: -23.774 flat angles C4'-P-C4' energy: -24.612 flat angles P-C4'-P energy: -15.550 tors. eta vs tors. theta energy: -34.571 Dist. restrs. and SS energy: 2.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -517.631138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.631138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.632356 (E_RNA) where: Base-Base interactions energy: -386.976 where: short stacking energy: -149.400 Base-Backbone interact. energy: -0.067 local terms energy: -132.488161 where: bonds (distance) C4'-P energy: -21.915 bonds (distance) P-C4' energy: -25.439 flat angles C4'-P-C4' energy: -27.384 flat angles P-C4'-P energy: -17.397 tors. eta vs tors. theta energy: -40.353 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.899 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -608.620995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.620995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.896061 (E_RNA) where: Base-Base interactions energy: -446.795 where: short stacking energy: -172.084 Base-Backbone interact. energy: -0.001 local terms energy: -162.362662 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -28.930 flat angles C4'-P-C4' energy: -33.850 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -50.457 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -598.436905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.436905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.442417 (E_RNA) where: Base-Base interactions energy: -443.834 where: short stacking energy: -169.110 Base-Backbone interact. energy: -0.082 local terms energy: -154.526379 where: bonds (distance) C4'-P energy: -22.128 bonds (distance) P-C4' energy: -23.468 flat angles C4'-P-C4' energy: -33.014 flat angles P-C4'-P energy: -25.323 tors. eta vs tors. theta energy: -50.593 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -598.262099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.262099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.435189 (E_RNA) where: Base-Base interactions energy: -437.605 where: short stacking energy: -170.290 Base-Backbone interact. energy: -0.006 local terms energy: -160.824594 where: bonds (distance) C4'-P energy: -30.582 bonds (distance) P-C4' energy: -29.082 flat angles C4'-P-C4' energy: -29.142 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -50.271 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -586.565176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.565176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.008295 (E_RNA) where: Base-Base interactions energy: -433.898 where: short stacking energy: -172.665 Base-Backbone interact. energy: -0.044 local terms energy: -153.065967 where: bonds (distance) C4'-P energy: -24.551 bonds (distance) P-C4' energy: -28.186 flat angles C4'-P-C4' energy: -29.468 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -48.108 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -576.669657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.669657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.982397 (E_RNA) where: Base-Base interactions energy: -423.427 where: short stacking energy: -162.613 Base-Backbone interact. energy: -0.009 local terms energy: -153.830164 where: bonds (distance) C4'-P energy: -28.865 bonds (distance) P-C4' energy: -24.436 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -24.110 tors. eta vs tors. theta energy: -44.882 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -588.955638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.955638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.080669 (E_RNA) where: Base-Base interactions energy: -438.800 where: short stacking energy: -166.348 Base-Backbone interact. energy: -0.005 local terms energy: -150.274992 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -18.717 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -26.343 tors. eta vs tors. theta energy: -50.109 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -562.939297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.939297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.511232 (E_RNA) where: Base-Base interactions energy: -417.817 where: short stacking energy: -160.532 Base-Backbone interact. energy: -0.055 local terms energy: -145.639403 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -26.347 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -17.154 tors. eta vs tors. theta energy: -49.427 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -567.289761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.289761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.494103 (E_RNA) where: Base-Base interactions energy: -414.316 where: short stacking energy: -162.448 Base-Backbone interact. energy: -0.002 local terms energy: -153.176052 where: bonds (distance) C4'-P energy: -25.508 bonds (distance) P-C4' energy: -29.292 flat angles C4'-P-C4' energy: -31.748 flat angles P-C4'-P energy: -18.404 tors. eta vs tors. theta energy: -48.224 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -511.255217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.255217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.562664 (E_RNA) where: Base-Base interactions energy: -389.249 where: short stacking energy: -144.632 Base-Backbone interact. energy: 3.896 local terms energy: -126.931354 where: bonds (distance) C4'-P energy: -16.706 bonds (distance) P-C4' energy: -20.447 flat angles C4'-P-C4' energy: -26.913 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -39.126 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.722 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -480.390883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.390883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.935878 (E_RNA) where: Base-Base interactions energy: -371.727 where: short stacking energy: -135.222 Base-Backbone interact. energy: 3.313 local terms energy: -118.521610 where: bonds (distance) C4'-P energy: -23.663 bonds (distance) P-C4' energy: -19.420 flat angles C4'-P-C4' energy: -24.840 flat angles P-C4'-P energy: -12.277 tors. eta vs tors. theta energy: -38.321 Dist. restrs. and SS energy: 6.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -615.059627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.059627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.647601 (E_RNA) where: Base-Base interactions energy: -443.824 where: short stacking energy: -174.079 Base-Backbone interact. energy: -0.041 local terms energy: -171.782229 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -30.553 flat angles C4'-P-C4' energy: -35.237 flat angles P-C4'-P energy: -27.623 tors. eta vs tors. theta energy: -50.405 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -597.486438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.486438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.863496 (E_RNA) where: Base-Base interactions energy: -432.644 where: short stacking energy: -165.680 Base-Backbone interact. energy: -0.001 local terms energy: -165.276087 where: bonds (distance) C4'-P energy: -30.081 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -28.906 tors. eta vs tors. theta energy: -50.456 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -592.196101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.196101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.490417 (E_RNA) where: Base-Base interactions energy: -432.639 where: short stacking energy: -163.472 Base-Backbone interact. energy: -0.001 local terms energy: -160.000177 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -31.181 flat angles C4'-P-C4' energy: -31.143 flat angles P-C4'-P energy: -26.569 tors. eta vs tors. theta energy: -48.508 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -598.721058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.721058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.959649 (E_RNA) where: Base-Base interactions energy: -435.727 where: short stacking energy: -170.959 Base-Backbone interact. energy: -0.000 local terms energy: -163.231915 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -28.463 flat angles C4'-P-C4' energy: -34.604 flat angles P-C4'-P energy: -24.843 tors. eta vs tors. theta energy: -50.123 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -576.383208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.383208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.739270 (E_RNA) where: Base-Base interactions energy: -427.070 where: short stacking energy: -166.045 Base-Backbone interact. energy: -0.124 local terms energy: -152.030282 where: bonds (distance) C4'-P energy: -19.486 bonds (distance) P-C4' energy: -26.539 flat angles C4'-P-C4' energy: -34.422 flat angles P-C4'-P energy: -22.087 tors. eta vs tors. theta energy: -49.495 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.484 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -575.703489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.703489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.859089 (E_RNA) where: Base-Base interactions energy: -427.574 where: short stacking energy: -161.601 Base-Backbone interact. energy: -0.040 local terms energy: -148.245066 where: bonds (distance) C4'-P energy: -19.202 bonds (distance) P-C4' energy: -29.298 flat angles C4'-P-C4' energy: -29.906 flat angles P-C4'-P energy: -21.870 tors. eta vs tors. theta energy: -47.969 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -573.495106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.495106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.014519 (E_RNA) where: Base-Base interactions energy: -414.783 where: short stacking energy: -160.071 Base-Backbone interact. energy: -0.003 local terms energy: -159.228699 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -30.828 flat angles C4'-P-C4' energy: -34.137 flat angles P-C4'-P energy: -21.036 tors. eta vs tors. theta energy: -50.347 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -558.993536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.993536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.279425 (E_RNA) where: Base-Base interactions energy: -407.206 where: short stacking energy: -154.409 Base-Backbone interact. energy: 0.063 local terms energy: -152.488480 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -23.333 flat angles C4'-P-C4' energy: -34.645 flat angles P-C4'-P energy: -23.275 tors. eta vs tors. theta energy: -45.783 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -527.283429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.283429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.806050 (E_RNA) where: Base-Base interactions energy: -388.621 where: short stacking energy: -145.157 Base-Backbone interact. energy: -0.364 local terms energy: -138.821461 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -28.825 flat angles P-C4'-P energy: -16.029 tors. eta vs tors. theta energy: -42.801 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -466.492985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.492985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.664530 (E_RNA) where: Base-Base interactions energy: -343.309 where: short stacking energy: -117.989 Base-Backbone interact. energy: -0.008 local terms energy: -125.347045 where: bonds (distance) C4'-P energy: -21.901 bonds (distance) P-C4' energy: -21.564 flat angles C4'-P-C4' energy: -28.829 flat angles P-C4'-P energy: -19.036 tors. eta vs tors. theta energy: -34.018 Dist. restrs. and SS energy: 2.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -603.024712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.024712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.321882 (E_RNA) where: Base-Base interactions energy: -439.931 where: short stacking energy: -169.030 Base-Backbone interact. energy: -0.006 local terms energy: -163.384388 where: bonds (distance) C4'-P energy: -27.035 bonds (distance) P-C4' energy: -28.022 flat angles C4'-P-C4' energy: -34.580 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -49.299 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -607.978587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.978587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.264138 (E_RNA) where: Base-Base interactions energy: -445.825 where: short stacking energy: -174.154 Base-Backbone interact. energy: -0.001 local terms energy: -162.438093 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -29.111 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -24.056 tors. eta vs tors. theta energy: -52.198 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -598.440098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.440098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.576767 (E_RNA) where: Base-Base interactions energy: -434.949 where: short stacking energy: -165.659 Base-Backbone interact. energy: -0.082 local terms energy: -163.546612 where: bonds (distance) C4'-P energy: -29.326 bonds (distance) P-C4' energy: -21.676 flat angles C4'-P-C4' energy: -36.111 flat angles P-C4'-P energy: -24.723 tors. eta vs tors. theta energy: -51.710 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -596.108023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.108023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.405603 (E_RNA) where: Base-Base interactions energy: -431.106 where: short stacking energy: -172.178 Base-Backbone interact. energy: -0.005 local terms energy: -165.294615 where: bonds (distance) C4'-P energy: -30.580 bonds (distance) P-C4' energy: -26.088 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -27.039 tors. eta vs tors. theta energy: -50.333 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -570.788039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.788039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.261167 (E_RNA) where: Base-Base interactions energy: -433.950 where: short stacking energy: -164.874 Base-Backbone interact. energy: 0.017 local terms energy: -137.828511 where: bonds (distance) C4'-P energy: -17.167 bonds (distance) P-C4' energy: -27.878 flat angles C4'-P-C4' energy: -24.573 flat angles P-C4'-P energy: -20.698 tors. eta vs tors. theta energy: -47.512 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.500 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -575.892241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.892241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.390225 (E_RNA) where: Base-Base interactions energy: -423.547 where: short stacking energy: -166.391 Base-Backbone interact. energy: -0.125 local terms energy: -152.718412 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -28.785 flat angles C4'-P-C4' energy: -27.961 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -48.437 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -572.424664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.424664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.710184 (E_RNA) where: Base-Base interactions energy: -418.758 where: short stacking energy: -156.179 Base-Backbone interact. energy: -0.002 local terms energy: -153.950034 where: bonds (distance) C4'-P energy: -21.939 bonds (distance) P-C4' energy: -32.162 flat angles C4'-P-C4' energy: -29.255 flat angles P-C4'-P energy: -20.939 tors. eta vs tors. theta energy: -49.655 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -567.034000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.034000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.488032 (E_RNA) where: Base-Base interactions energy: -420.549 where: short stacking energy: -161.286 Base-Backbone interact. energy: -0.001 local terms energy: -146.938772 where: bonds (distance) C4'-P energy: -17.999 bonds (distance) P-C4' energy: -28.001 flat angles C4'-P-C4' energy: -27.214 flat angles P-C4'-P energy: -24.282 tors. eta vs tors. theta energy: -49.443 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -516.181040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.181040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.622607 (E_RNA) where: Base-Base interactions energy: -393.380 where: short stacking energy: -150.235 Base-Backbone interact. energy: -0.006 local terms energy: -123.236731 where: bonds (distance) C4'-P energy: -24.311 bonds (distance) P-C4' energy: -18.856 flat angles C4'-P-C4' energy: -21.950 flat angles P-C4'-P energy: -14.662 tors. eta vs tors. theta energy: -43.458 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -466.357437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.357437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.172039 (E_RNA) where: Base-Base interactions energy: -355.272 where: short stacking energy: -130.116 Base-Backbone interact. energy: 3.821 local terms energy: -116.720987 where: bonds (distance) C4'-P energy: -19.486 bonds (distance) P-C4' energy: -20.269 flat angles C4'-P-C4' energy: -25.742 flat angles P-C4'-P energy: -18.443 tors. eta vs tors. theta energy: -32.782 Dist. restrs. and SS energy: 1.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -599.454814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.454814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.638342 (E_RNA) where: Base-Base interactions energy: -438.801 where: short stacking energy: -170.965 Base-Backbone interact. energy: -0.000 local terms energy: -160.837287 where: bonds (distance) C4'-P energy: -25.384 bonds (distance) P-C4' energy: -32.294 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -23.935 tors. eta vs tors. theta energy: -48.950 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -603.178327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.178327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.255447 (E_RNA) where: Base-Base interactions energy: -442.111 where: short stacking energy: -169.701 Base-Backbone interact. energy: -0.001 local terms energy: -161.143498 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -29.139 flat angles C4'-P-C4' energy: -34.286 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -49.282 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -600.970888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.970888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.378962 (E_RNA) where: Base-Base interactions energy: -437.030 where: short stacking energy: -170.425 Base-Backbone interact. energy: -0.006 local terms energy: -164.343082 where: bonds (distance) C4'-P energy: -28.479 bonds (distance) P-C4' energy: -33.197 flat angles C4'-P-C4' energy: -29.903 flat angles P-C4'-P energy: -24.170 tors. eta vs tors. theta energy: -48.594 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -581.831418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.831418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.154341 (E_RNA) where: Base-Base interactions energy: -426.266 where: short stacking energy: -168.108 Base-Backbone interact. energy: -0.022 local terms energy: -158.126459 where: bonds (distance) C4'-P energy: -21.778 bonds (distance) P-C4' energy: -31.048 flat angles C4'-P-C4' energy: -28.571 flat angles P-C4'-P energy: -24.960 tors. eta vs tors. theta energy: -51.769 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.260 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -582.458638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.458638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.389521 (E_RNA) where: Base-Base interactions energy: -427.669 where: short stacking energy: -170.518 Base-Backbone interact. energy: -0.001 local terms energy: -155.719576 where: bonds (distance) C4'-P energy: -24.460 bonds (distance) P-C4' energy: -27.557 flat angles C4'-P-C4' energy: -32.045 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -48.472 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -577.915049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.915049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.222978 (E_RNA) where: Base-Base interactions energy: -422.093 where: short stacking energy: -156.877 Base-Backbone interact. energy: -0.021 local terms energy: -156.109488 where: bonds (distance) C4'-P energy: -21.538 bonds (distance) P-C4' energy: -29.910 flat angles C4'-P-C4' energy: -30.642 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -51.350 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -569.225633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.225633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.534099 (E_RNA) where: Base-Base interactions energy: -419.480 where: short stacking energy: -162.005 Base-Backbone interact. energy: -0.024 local terms energy: -150.031013 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -27.265 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -18.349 tors. eta vs tors. theta energy: -50.095 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -568.348463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.348463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.352824 (E_RNA) where: Base-Base interactions energy: -419.245 where: short stacking energy: -156.594 Base-Backbone interact. energy: -0.007 local terms energy: -149.100799 where: bonds (distance) C4'-P energy: -24.754 bonds (distance) P-C4' energy: -27.762 flat angles C4'-P-C4' energy: -28.796 flat angles P-C4'-P energy: -17.138 tors. eta vs tors. theta energy: -50.650 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -551.395326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.395326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.746851 (E_RNA) where: Base-Base interactions energy: -399.619 where: short stacking energy: -150.920 Base-Backbone interact. energy: -0.001 local terms energy: -152.127530 where: bonds (distance) C4'-P energy: -28.767 bonds (distance) P-C4' energy: -27.029 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -20.502 tors. eta vs tors. theta energy: -44.940 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -477.108611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.108611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.488532 (E_RNA) where: Base-Base interactions energy: -355.423 where: short stacking energy: -129.865 Base-Backbone interact. energy: 0.710 local terms energy: -125.775405 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -23.935 flat angles C4'-P-C4' energy: -24.329 flat angles P-C4'-P energy: -21.909 tors. eta vs tors. theta energy: -31.982 Dist. restrs. and SS energy: 3.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -614.088742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.088742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.635962 (E_RNA) where: Base-Base interactions energy: -440.039 where: short stacking energy: -172.241 Base-Backbone interact. energy: -0.000 local terms energy: -174.596582 where: bonds (distance) C4'-P energy: -29.247 bonds (distance) P-C4' energy: -32.981 flat angles C4'-P-C4' energy: -32.883 flat angles P-C4'-P energy: -27.214 tors. eta vs tors. theta energy: -52.272 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -600.806997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.806997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.016795 (E_RNA) where: Base-Base interactions energy: -445.734 where: short stacking energy: -170.715 Base-Backbone interact. energy: -0.219 local terms energy: -155.063674 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -29.347 flat angles C4'-P-C4' energy: -30.610 flat angles P-C4'-P energy: -20.129 tors. eta vs tors. theta energy: -49.141 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -593.715755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.715755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.331024 (E_RNA) where: Base-Base interactions energy: -439.465 where: short stacking energy: -172.394 Base-Backbone interact. energy: -0.014 local terms energy: -154.851888 where: bonds (distance) C4'-P energy: -25.297 bonds (distance) P-C4' energy: -23.356 flat angles C4'-P-C4' energy: -34.722 flat angles P-C4'-P energy: -21.417 tors. eta vs tors. theta energy: -50.060 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -577.009853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.009853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.217655 (E_RNA) where: Base-Base interactions energy: -433.057 where: short stacking energy: -159.079 Base-Backbone interact. energy: -0.124 local terms energy: -144.238417 where: bonds (distance) C4'-P energy: -24.643 bonds (distance) P-C4' energy: -27.299 flat angles C4'-P-C4' energy: -28.334 flat angles P-C4'-P energy: -15.501 tors. eta vs tors. theta energy: -48.462 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -577.869988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.869988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.165575 (E_RNA) where: Base-Base interactions energy: -423.900 where: short stacking energy: -161.205 Base-Backbone interact. energy: -0.003 local terms energy: -154.262598 where: bonds (distance) C4'-P energy: -26.712 bonds (distance) P-C4' energy: -28.055 flat angles C4'-P-C4' energy: -26.634 flat angles P-C4'-P energy: -24.547 tors. eta vs tors. theta energy: -48.315 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -579.841468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.841468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.463243 (E_RNA) where: Base-Base interactions energy: -431.020 where: short stacking energy: -173.087 Base-Backbone interact. energy: -0.002 local terms energy: -149.441409 where: bonds (distance) C4'-P energy: -27.961 bonds (distance) P-C4' energy: -23.151 flat angles C4'-P-C4' energy: -25.969 flat angles P-C4'-P energy: -23.289 tors. eta vs tors. theta energy: -49.071 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -564.359517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.359517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.771968 (E_RNA) where: Base-Base interactions energy: -417.074 where: short stacking energy: -158.406 Base-Backbone interact. energy: -0.000 local terms energy: -147.697098 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -24.261 flat angles C4'-P-C4' energy: -30.579 flat angles P-C4'-P energy: -19.844 tors. eta vs tors. theta energy: -48.314 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -563.504743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.504743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.666633 (E_RNA) where: Base-Base interactions energy: -420.207 where: short stacking energy: -159.823 Base-Backbone interact. energy: -0.003 local terms energy: -143.456581 where: bonds (distance) C4'-P energy: -21.097 bonds (distance) P-C4' energy: -24.941 flat angles C4'-P-C4' energy: -27.956 flat angles P-C4'-P energy: -21.164 tors. eta vs tors. theta energy: -48.299 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -562.102315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.102315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.497268 (E_RNA) where: Base-Base interactions energy: -410.184 where: short stacking energy: -156.269 Base-Backbone interact. energy: -0.042 local terms energy: -152.271179 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -32.639 flat angles P-C4'-P energy: -19.275 tors. eta vs tors. theta energy: -50.370 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -476.030581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.030581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.082585 (E_RNA) where: Base-Base interactions energy: -356.159 where: short stacking energy: -133.155 Base-Backbone interact. energy: 0.696 local terms energy: -123.619435 where: bonds (distance) C4'-P energy: -22.675 bonds (distance) P-C4' energy: -17.404 flat angles C4'-P-C4' energy: -27.653 flat angles P-C4'-P energy: -19.329 tors. eta vs tors. theta energy: -36.558 Dist. restrs. and SS energy: 3.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -609.048848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.048848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.464515 (E_RNA) where: Base-Base interactions energy: -442.915 where: short stacking energy: -169.410 Base-Backbone interact. energy: -0.003 local terms energy: -166.546821 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -30.147 flat angles C4'-P-C4' energy: -35.685 flat angles P-C4'-P energy: -27.135 tors. eta vs tors. theta energy: -50.795 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -608.265030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.265030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.485396 (E_RNA) where: Base-Base interactions energy: -454.596 where: short stacking energy: -178.537 Base-Backbone interact. energy: -0.043 local terms energy: -153.986461 where: bonds (distance) C4'-P energy: -22.998 bonds (distance) P-C4' energy: -21.986 flat angles C4'-P-C4' energy: -33.507 flat angles P-C4'-P energy: -26.340 tors. eta vs tors. theta energy: -49.156 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -593.232327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.232327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.297177 (E_RNA) where: Base-Base interactions energy: -437.673 where: short stacking energy: -168.428 Base-Backbone interact. energy: -0.001 local terms energy: -155.623173 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -21.260 flat angles C4'-P-C4' energy: -31.190 flat angles P-C4'-P energy: -26.445 tors. eta vs tors. theta energy: -51.338 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -586.644350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.644350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.836930 (E_RNA) where: Base-Base interactions energy: -428.892 where: short stacking energy: -164.502 Base-Backbone interact. energy: -0.008 local terms energy: -157.937125 where: bonds (distance) C4'-P energy: -23.946 bonds (distance) P-C4' energy: -29.553 flat angles C4'-P-C4' energy: -33.329 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -50.722 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -580.614257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.614257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.904967 (E_RNA) where: Base-Base interactions energy: -420.957 where: short stacking energy: -158.771 Base-Backbone interact. energy: -0.163 local terms energy: -159.852912 where: bonds (distance) C4'-P energy: -25.123 bonds (distance) P-C4' energy: -29.686 flat angles C4'-P-C4' energy: -33.867 flat angles P-C4'-P energy: -23.514 tors. eta vs tors. theta energy: -47.664 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -575.724011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.724011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.135638 (E_RNA) where: Base-Base interactions energy: -429.427 where: short stacking energy: -166.531 Base-Backbone interact. energy: -0.002 local terms energy: -147.191833 where: bonds (distance) C4'-P energy: -21.493 bonds (distance) P-C4' energy: -26.818 flat angles C4'-P-C4' energy: -31.132 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -47.053 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.485 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -570.435990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.435990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.520950 (E_RNA) where: Base-Base interactions energy: -420.316 where: short stacking energy: -158.053 Base-Backbone interact. energy: -0.032 local terms energy: -150.172382 where: bonds (distance) C4'-P energy: -18.224 bonds (distance) P-C4' energy: -26.044 flat angles C4'-P-C4' energy: -26.869 flat angles P-C4'-P energy: -27.586 tors. eta vs tors. theta energy: -51.450 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -563.675589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.675589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.798100 (E_RNA) where: Base-Base interactions energy: -417.316 where: short stacking energy: -155.779 Base-Backbone interact. energy: -0.001 local terms energy: -150.508260 where: bonds (distance) C4'-P energy: -24.995 bonds (distance) P-C4' energy: -29.952 flat angles C4'-P-C4' energy: -27.915 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: -47.943 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.027 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -562.710786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.710786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.418295 (E_RNA) where: Base-Base interactions energy: -412.923 where: short stacking energy: -156.880 Base-Backbone interact. energy: -0.046 local terms energy: -150.449339 where: bonds (distance) C4'-P energy: -20.381 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -33.800 flat angles P-C4'-P energy: -21.083 tors. eta vs tors. theta energy: -49.751 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -484.442702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.442702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.952646 (E_RNA) where: Base-Base interactions energy: -368.784 where: short stacking energy: -135.866 Base-Backbone interact. energy: 0.598 local terms energy: -118.766249 where: bonds (distance) C4'-P energy: -14.311 bonds (distance) P-C4' energy: -16.939 flat angles C4'-P-C4' energy: -33.595 flat angles P-C4'-P energy: -16.621 tors. eta vs tors. theta energy: -37.300 Dist. restrs. and SS energy: 2.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -604.004090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.004090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.150210 (E_RNA) where: Base-Base interactions energy: -437.655 where: short stacking energy: -170.592 Base-Backbone interact. energy: -0.001 local terms energy: -166.579419 where: bonds (distance) C4'-P energy: -29.841 bonds (distance) P-C4' energy: -31.830 flat angles C4'-P-C4' energy: -29.439 flat angles P-C4'-P energy: -27.582 tors. eta vs tors. theta energy: -47.887 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -603.223274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.223274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.524741 (E_RNA) where: Base-Base interactions energy: -437.663 where: short stacking energy: -171.246 Base-Backbone interact. energy: -0.002 local terms energy: -165.860085 where: bonds (distance) C4'-P energy: -31.505 bonds (distance) P-C4' energy: -25.042 flat angles C4'-P-C4' energy: -34.421 flat angles P-C4'-P energy: -24.187 tors. eta vs tors. theta energy: -50.705 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -609.531450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.531450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.778970 (E_RNA) where: Base-Base interactions energy: -438.999 where: short stacking energy: -170.009 Base-Backbone interact. energy: -0.001 local terms energy: -170.779468 where: bonds (distance) C4'-P energy: -30.271 bonds (distance) P-C4' energy: -28.953 flat angles C4'-P-C4' energy: -35.924 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: -51.144 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -582.203957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.203957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.477678 (E_RNA) where: Base-Base interactions energy: -424.818 where: short stacking energy: -162.799 Base-Backbone interact. energy: 0.165 local terms energy: -157.824828 where: bonds (distance) C4'-P energy: -27.230 bonds (distance) P-C4' energy: -23.759 flat angles C4'-P-C4' energy: -32.710 flat angles P-C4'-P energy: -22.513 tors. eta vs tors. theta energy: -51.613 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -580.892844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.892844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.652616 (E_RNA) where: Base-Base interactions energy: -425.718 where: short stacking energy: -168.371 Base-Backbone interact. energy: -0.010 local terms energy: -155.925477 where: bonds (distance) C4'-P energy: -27.461 bonds (distance) P-C4' energy: -21.340 flat angles C4'-P-C4' energy: -32.405 flat angles P-C4'-P energy: -26.783 tors. eta vs tors. theta energy: -47.937 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -581.425700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.425700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.587001 (E_RNA) where: Base-Base interactions energy: -424.646 where: short stacking energy: -163.039 Base-Backbone interact. energy: -0.280 local terms energy: -158.357731 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -26.720 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -25.462 tors. eta vs tors. theta energy: -51.827 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.697 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -574.920554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.920554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.357335 (E_RNA) where: Base-Base interactions energy: -419.886 where: short stacking energy: -160.507 Base-Backbone interact. energy: -0.239 local terms energy: -155.896195 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -25.906 flat angles C4'-P-C4' energy: -33.515 flat angles P-C4'-P energy: -21.513 tors. eta vs tors. theta energy: -50.286 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.665 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -565.084342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.084342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.755838 (E_RNA) where: Base-Base interactions energy: -412.281 where: short stacking energy: -155.339 Base-Backbone interact. energy: -0.002 local terms energy: -153.473641 where: bonds (distance) C4'-P energy: -17.732 bonds (distance) P-C4' energy: -30.578 flat angles C4'-P-C4' energy: -33.102 flat angles P-C4'-P energy: -21.937 tors. eta vs tors. theta energy: -50.125 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -569.213373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.213373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.449287 (E_RNA) where: Base-Base interactions energy: -429.282 where: short stacking energy: -165.235 Base-Backbone interact. energy: -0.124 local terms energy: -140.042540 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -19.963 flat angles C4'-P-C4' energy: -30.089 flat angles P-C4'-P energy: -16.055 tors. eta vs tors. theta energy: -49.801 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -460.016361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.016361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.555619 (E_RNA) where: Base-Base interactions energy: -322.115 where: short stacking energy: -121.869 Base-Backbone interact. energy: -0.111 local terms energy: -142.329371 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -31.223 flat angles C4'-P-C4' energy: -27.619 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -35.456 Dist. restrs. and SS energy: 4.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -611.486654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.486654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.677321 (E_RNA) where: Base-Base interactions energy: -440.802 where: short stacking energy: -168.777 Base-Backbone interact. energy: -0.003 local terms energy: -170.871455 where: bonds (distance) C4'-P energy: -28.257 bonds (distance) P-C4' energy: -31.984 flat angles C4'-P-C4' energy: -34.181 flat angles P-C4'-P energy: -25.991 tors. eta vs tors. theta energy: -50.460 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -602.503356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.503356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.658648 (E_RNA) where: Base-Base interactions energy: -438.019 where: short stacking energy: -170.670 Base-Backbone interact. energy: -0.000 local terms energy: -164.639671 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -30.370 flat angles C4'-P-C4' energy: -33.754 flat angles P-C4'-P energy: -25.803 tors. eta vs tors. theta energy: -51.728 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -604.205704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.205704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.448726 (E_RNA) where: Base-Base interactions energy: -447.991 where: short stacking energy: -174.086 Base-Backbone interact. energy: -0.001 local terms energy: -156.456638 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -24.305 flat angles C4'-P-C4' energy: -34.072 flat angles P-C4'-P energy: -22.350 tors. eta vs tors. theta energy: -51.086 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -597.263760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.263760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.616933 (E_RNA) where: Base-Base interactions energy: -436.566 where: short stacking energy: -170.954 Base-Backbone interact. energy: -0.041 local terms energy: -161.008949 where: bonds (distance) C4'-P energy: -29.730 bonds (distance) P-C4' energy: -27.926 flat angles C4'-P-C4' energy: -33.177 flat angles P-C4'-P energy: -20.791 tors. eta vs tors. theta energy: -49.385 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -575.387212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.387212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.484582 (E_RNA) where: Base-Base interactions energy: -426.063 where: short stacking energy: -161.069 Base-Backbone interact. energy: -0.003 local terms energy: -149.418931 where: bonds (distance) C4'-P energy: -23.363 bonds (distance) P-C4' energy: -27.610 flat angles C4'-P-C4' energy: -27.354 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -47.128 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -563.934292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.934292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.191063 (E_RNA) where: Base-Base interactions energy: -418.283 where: short stacking energy: -159.565 Base-Backbone interact. energy: -0.001 local terms energy: -145.991849 where: bonds (distance) C4'-P energy: -26.967 bonds (distance) P-C4' energy: -24.355 flat angles C4'-P-C4' energy: -29.399 flat angles P-C4'-P energy: -16.787 tors. eta vs tors. theta energy: -48.485 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -578.025367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.025367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.193470 (E_RNA) where: Base-Base interactions energy: -421.873 where: short stacking energy: -158.765 Base-Backbone interact. energy: -0.001 local terms energy: -156.319094 where: bonds (distance) C4'-P energy: -28.269 bonds (distance) P-C4' energy: -24.114 flat angles C4'-P-C4' energy: -30.772 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -50.628 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -567.991060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.991060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.475284 (E_RNA) where: Base-Base interactions energy: -431.278 where: short stacking energy: -168.265 Base-Backbone interact. energy: -0.003 local terms energy: -137.194210 where: bonds (distance) C4'-P energy: -15.465 bonds (distance) P-C4' energy: -26.387 flat angles C4'-P-C4' energy: -26.758 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -47.156 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -559.560196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.560196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.097534 (E_RNA) where: Base-Base interactions energy: -419.349 where: short stacking energy: -160.486 Base-Backbone interact. energy: -0.042 local terms energy: -140.706448 where: bonds (distance) C4'-P energy: -26.969 bonds (distance) P-C4' energy: -19.521 flat angles C4'-P-C4' energy: -27.796 flat angles P-C4'-P energy: -17.153 tors. eta vs tors. theta energy: -49.266 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -443.674258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.674258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.855954 (E_RNA) where: Base-Base interactions energy: -329.324 where: short stacking energy: -128.203 Base-Backbone interact. energy: -0.161 local terms energy: -118.370324 where: bonds (distance) C4'-P energy: -19.096 bonds (distance) P-C4' energy: -17.498 flat angles C4'-P-C4' energy: -27.755 flat angles P-C4'-P energy: -18.408 tors. eta vs tors. theta energy: -35.614 Dist. restrs. and SS energy: 4.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -606.328051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.328051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.359398 (E_RNA) where: Base-Base interactions energy: -436.959 where: short stacking energy: -167.527 Base-Backbone interact. energy: -0.042 local terms energy: -169.849836 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -30.899 flat angles C4'-P-C4' energy: -34.237 flat angles P-C4'-P energy: -26.660 tors. eta vs tors. theta energy: -50.419 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.491 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -607.519528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.519528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.616147 (E_RNA) where: Base-Base interactions energy: -450.282 where: short stacking energy: -175.335 Base-Backbone interact. energy: -0.001 local terms energy: -157.333402 where: bonds (distance) C4'-P energy: -28.743 bonds (distance) P-C4' energy: -30.117 flat angles C4'-P-C4' energy: -29.537 flat angles P-C4'-P energy: -21.430 tors. eta vs tors. theta energy: -47.506 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -602.988393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.988393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.138223 (E_RNA) where: Base-Base interactions energy: -439.418 where: short stacking energy: -169.659 Base-Backbone interact. energy: -0.001 local terms energy: -163.719559 where: bonds (distance) C4'-P energy: -25.565 bonds (distance) P-C4' energy: -28.500 flat angles C4'-P-C4' energy: -34.437 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -52.268 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -591.938782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.938782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.088976 (E_RNA) where: Base-Base interactions energy: -435.225 where: short stacking energy: -170.576 Base-Backbone interact. energy: -0.122 local terms energy: -156.742001 where: bonds (distance) C4'-P energy: -26.320 bonds (distance) P-C4' energy: -24.068 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -24.692 tors. eta vs tors. theta energy: -49.215 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -584.718389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.718389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.896406 (E_RNA) where: Base-Base interactions energy: -420.062 where: short stacking energy: -162.871 Base-Backbone interact. energy: -0.044 local terms energy: -164.789938 where: bonds (distance) C4'-P energy: -29.970 bonds (distance) P-C4' energy: -28.681 flat angles C4'-P-C4' energy: -32.549 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -49.230 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -573.707338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.707338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.108798 (E_RNA) where: Base-Base interactions energy: -436.272 where: short stacking energy: -165.680 Base-Backbone interact. energy: -0.002 local terms energy: -137.834756 where: bonds (distance) C4'-P energy: -16.415 bonds (distance) P-C4' energy: -17.538 flat angles C4'-P-C4' energy: -34.626 flat angles P-C4'-P energy: -21.830 tors. eta vs tors. theta energy: -47.425 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -575.798947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.798947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.418192 (E_RNA) where: Base-Base interactions energy: -418.366 where: short stacking energy: -162.685 Base-Backbone interact. energy: -0.216 local terms energy: -157.835889 where: bonds (distance) C4'-P energy: -25.930 bonds (distance) P-C4' energy: -27.808 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: -51.491 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -570.415617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.415617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.544177 (E_RNA) where: Base-Base interactions energy: -421.659 where: short stacking energy: -160.716 Base-Backbone interact. energy: -0.001 local terms energy: -148.883989 where: bonds (distance) C4'-P energy: -19.480 bonds (distance) P-C4' energy: -31.441 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -46.711 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -556.456170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.456170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.726404 (E_RNA) where: Base-Base interactions energy: -421.000 where: short stacking energy: -160.163 Base-Backbone interact. energy: -0.005 local terms energy: -135.721477 where: bonds (distance) C4'-P energy: -17.910 bonds (distance) P-C4' energy: -20.299 flat angles C4'-P-C4' energy: -27.660 flat angles P-C4'-P energy: -22.811 tors. eta vs tors. theta energy: -47.042 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -436.112135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.112135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.418965 (E_RNA) where: Base-Base interactions energy: -319.786 where: short stacking energy: -123.347 Base-Backbone interact. energy: -0.209 local terms energy: -126.423049 where: bonds (distance) C4'-P energy: -16.833 bonds (distance) P-C4' energy: -26.660 flat angles C4'-P-C4' energy: -26.994 flat angles P-C4'-P energy: -17.870 tors. eta vs tors. theta energy: -38.066 Dist. restrs. and SS energy: 10.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -601.251271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.251271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.282349 (E_RNA) where: Base-Base interactions energy: -439.902 where: short stacking energy: -168.010 Base-Backbone interact. energy: -0.157 local terms energy: -161.639611 where: bonds (distance) C4'-P energy: -27.136 bonds (distance) P-C4' energy: -31.346 flat angles C4'-P-C4' energy: -31.048 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: -50.774 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -613.471767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.471767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.779276 (E_RNA) where: Base-Base interactions energy: -446.245 where: short stacking energy: -174.785 Base-Backbone interact. energy: -0.001 local terms energy: -167.533194 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -31.408 flat angles C4'-P-C4' energy: -33.057 flat angles P-C4'-P energy: -27.009 tors. eta vs tors. theta energy: -50.806 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -607.992437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.992437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.163737 (E_RNA) where: Base-Base interactions energy: -445.619 where: short stacking energy: -173.512 Base-Backbone interact. energy: -0.001 local terms energy: -162.543613 where: bonds (distance) C4'-P energy: -25.532 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -36.173 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: -51.982 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -600.334713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.334713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.589402 (E_RNA) where: Base-Base interactions energy: -431.648 where: short stacking energy: -168.483 Base-Backbone interact. energy: -0.001 local terms energy: -168.941169 where: bonds (distance) C4'-P energy: -27.786 bonds (distance) P-C4' energy: -33.511 flat angles C4'-P-C4' energy: -33.167 flat angles P-C4'-P energy: -25.584 tors. eta vs tors. theta energy: -48.893 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -580.612765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.612765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.983526 (E_RNA) where: Base-Base interactions energy: -422.024 where: short stacking energy: -162.998 Base-Backbone interact. energy: -0.001 local terms energy: -158.958614 where: bonds (distance) C4'-P energy: -28.960 bonds (distance) P-C4' energy: -27.886 flat angles C4'-P-C4' energy: -32.116 flat angles P-C4'-P energy: -20.301 tors. eta vs tors. theta energy: -49.695 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -582.067302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.067302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.466507 (E_RNA) where: Base-Base interactions energy: -426.065 where: short stacking energy: -165.880 Base-Backbone interact. energy: -0.000 local terms energy: -156.401349 where: bonds (distance) C4'-P energy: -21.823 bonds (distance) P-C4' energy: -28.088 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -25.779 tors. eta vs tors. theta energy: -49.538 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -570.789442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.789442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.963301 (E_RNA) where: Base-Base interactions energy: -417.535 where: short stacking energy: -165.526 Base-Backbone interact. energy: -0.002 local terms energy: -153.427035 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -28.257 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -51.312 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -550.981365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.981365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.623696 (E_RNA) where: Base-Base interactions energy: -409.287 where: short stacking energy: -153.607 Base-Backbone interact. energy: -0.002 local terms energy: -142.334154 where: bonds (distance) C4'-P energy: -19.719 bonds (distance) P-C4' energy: -24.683 flat angles C4'-P-C4' energy: -29.971 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: -46.745 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -562.236600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.236600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.448941 (E_RNA) where: Base-Base interactions energy: -405.724 where: short stacking energy: -159.332 Base-Backbone interact. energy: -0.005 local terms energy: -156.719580 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -27.388 flat angles C4'-P-C4' energy: -30.667 flat angles P-C4'-P energy: -21.456 tors. eta vs tors. theta energy: -49.814 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -430.798632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.798632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.476898 (E_RNA) where: Base-Base interactions energy: -328.688 where: short stacking energy: -122.152 Base-Backbone interact. energy: 0.939 local terms energy: -112.727270 where: bonds (distance) C4'-P energy: -15.907 bonds (distance) P-C4' energy: -18.428 flat angles C4'-P-C4' energy: -22.981 flat angles P-C4'-P energy: -17.181 tors. eta vs tors. theta energy: -38.229 Dist. restrs. and SS energy: 9.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -605.978567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.978567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.120080 (E_RNA) where: Base-Base interactions energy: -434.864 where: short stacking energy: -164.349 Base-Backbone interact. energy: -0.002 local terms energy: -171.253923 where: bonds (distance) C4'-P energy: -29.609 bonds (distance) P-C4' energy: -32.834 flat angles C4'-P-C4' energy: -33.757 flat angles P-C4'-P energy: -26.095 tors. eta vs tors. theta energy: -48.959 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -606.183782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.183782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.282092 (E_RNA) where: Base-Base interactions energy: -451.238 where: short stacking energy: -175.749 Base-Backbone interact. energy: -0.001 local terms energy: -155.043208 where: bonds (distance) C4'-P energy: -21.981 bonds (distance) P-C4' energy: -25.118 flat angles C4'-P-C4' energy: -32.535 flat angles P-C4'-P energy: -23.934 tors. eta vs tors. theta energy: -51.475 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -599.409571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.409571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.537654 (E_RNA) where: Base-Base interactions energy: -437.776 where: short stacking energy: -166.559 Base-Backbone interact. energy: -0.001 local terms energy: -161.760732 where: bonds (distance) C4'-P energy: -20.095 bonds (distance) P-C4' energy: -28.417 flat angles C4'-P-C4' energy: -33.544 flat angles P-C4'-P energy: -27.879 tors. eta vs tors. theta energy: -51.826 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -593.251050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.251050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.485165 (E_RNA) where: Base-Base interactions energy: -433.721 where: short stacking energy: -168.914 Base-Backbone interact. energy: -0.001 local terms energy: -159.763347 where: bonds (distance) C4'-P energy: -20.518 bonds (distance) P-C4' energy: -31.369 flat angles C4'-P-C4' energy: -31.690 flat angles P-C4'-P energy: -25.175 tors. eta vs tors. theta energy: -51.011 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -591.826014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.826014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.946598 (E_RNA) where: Base-Base interactions energy: -433.943 where: short stacking energy: -168.045 Base-Backbone interact. energy: -0.575 local terms energy: -157.428213 where: bonds (distance) C4'-P energy: -30.006 bonds (distance) P-C4' energy: -21.355 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -25.642 tors. eta vs tors. theta energy: -50.214 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -582.431783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.431783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.589240 (E_RNA) where: Base-Base interactions energy: -424.663 where: short stacking energy: -162.607 Base-Backbone interact. energy: -0.001 local terms energy: -159.663133 where: bonds (distance) C4'-P energy: -23.500 bonds (distance) P-C4' energy: -29.883 flat angles C4'-P-C4' energy: -33.651 flat angles P-C4'-P energy: -25.677 tors. eta vs tors. theta energy: -46.952 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.738 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -564.359101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.359101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.660904 (E_RNA) where: Base-Base interactions energy: -407.438 where: short stacking energy: -151.776 Base-Backbone interact. energy: -0.000 local terms energy: -157.222837 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -33.314 flat angles C4'-P-C4' energy: -33.402 flat angles P-C4'-P energy: -22.591 tors. eta vs tors. theta energy: -47.371 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -569.255097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.255097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.495860 (E_RNA) where: Base-Base interactions energy: -423.655 where: short stacking energy: -164.635 Base-Backbone interact. energy: -0.001 local terms energy: -145.839378 where: bonds (distance) C4'-P energy: -21.271 bonds (distance) P-C4' energy: -21.801 flat angles C4'-P-C4' energy: -31.917 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -50.671 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -559.466321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.466321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.572313 (E_RNA) where: Base-Base interactions energy: -407.265 where: short stacking energy: -155.928 Base-Backbone interact. energy: -0.003 local terms energy: -152.663861 where: bonds (distance) C4'-P energy: -26.136 bonds (distance) P-C4' energy: -25.655 flat angles C4'-P-C4' energy: -30.009 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -47.627 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -444.555391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.555391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.572548 (E_RNA) where: Base-Base interactions energy: -320.325 where: short stacking energy: -128.313 Base-Backbone interact. energy: -0.113 local terms energy: -131.134770 where: bonds (distance) C4'-P energy: -18.257 bonds (distance) P-C4' energy: -24.056 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -36.590 Dist. restrs. and SS energy: 7.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -605.505927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.505927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.598651 (E_RNA) where: Base-Base interactions energy: -438.117 where: short stacking energy: -168.872 Base-Backbone interact. energy: -0.000 local terms energy: -167.481655 where: bonds (distance) C4'-P energy: -28.229 bonds (distance) P-C4' energy: -32.087 flat angles C4'-P-C4' energy: -32.485 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -51.205 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -606.413899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.413899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.655669 (E_RNA) where: Base-Base interactions energy: -442.106 where: short stacking energy: -169.929 Base-Backbone interact. energy: -0.001 local terms energy: -164.548538 where: bonds (distance) C4'-P energy: -28.234 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -32.990 flat angles P-C4'-P energy: -24.973 tors. eta vs tors. theta energy: -50.006 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -580.292381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.292381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.501724 (E_RNA) where: Base-Base interactions energy: -431.756 where: short stacking energy: -162.103 Base-Backbone interact. energy: -0.001 local terms energy: -148.744866 where: bonds (distance) C4'-P energy: -18.382 bonds (distance) P-C4' energy: -24.852 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -24.999 tors. eta vs tors. theta energy: -49.899 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -596.554690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.554690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.579863 (E_RNA) where: Base-Base interactions energy: -439.862 where: short stacking energy: -168.585 Base-Backbone interact. energy: -0.289 local terms energy: -156.428484 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -29.319 flat angles C4'-P-C4' energy: -33.061 flat angles P-C4'-P energy: -19.121 tors. eta vs tors. theta energy: -48.353 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -588.938517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.938517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.083204 (E_RNA) where: Base-Base interactions energy: -421.304 where: short stacking energy: -162.009 Base-Backbone interact. energy: -0.006 local terms energy: -167.773715 where: bonds (distance) C4'-P energy: -30.806 bonds (distance) P-C4' energy: -25.691 flat angles C4'-P-C4' energy: -33.183 flat angles P-C4'-P energy: -26.540 tors. eta vs tors. theta energy: -51.553 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -591.388385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.388385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.811625 (E_RNA) where: Base-Base interactions energy: -437.137 where: short stacking energy: -170.036 Base-Backbone interact. energy: -0.013 local terms energy: -154.661330 where: bonds (distance) C4'-P energy: -27.329 bonds (distance) P-C4' energy: -27.302 flat angles C4'-P-C4' energy: -30.772 flat angles P-C4'-P energy: -21.343 tors. eta vs tors. theta energy: -47.915 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -582.812602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.812602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.004465 (E_RNA) where: Base-Base interactions energy: -431.841 where: short stacking energy: -170.941 Base-Backbone interact. energy: -0.362 local terms energy: -150.801372 where: bonds (distance) C4'-P energy: -18.773 bonds (distance) P-C4' energy: -28.948 flat angles C4'-P-C4' energy: -30.425 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -49.332 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -564.586313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.586313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.191701 (E_RNA) where: Base-Base interactions energy: -416.289 where: short stacking energy: -154.790 Base-Backbone interact. energy: -0.589 local terms energy: -148.451553 where: bonds (distance) C4'-P energy: -19.474 bonds (distance) P-C4' energy: -29.007 flat angles C4'-P-C4' energy: -29.304 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -46.951 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -561.229776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.229776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.450808 (E_RNA) where: Base-Base interactions energy: -418.500 where: short stacking energy: -162.922 Base-Backbone interact. energy: -0.001 local terms energy: -142.949580 where: bonds (distance) C4'-P energy: -26.292 bonds (distance) P-C4' energy: -21.799 flat angles C4'-P-C4' energy: -29.585 flat angles P-C4'-P energy: -18.943 tors. eta vs tors. theta energy: -46.331 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -447.987258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.987258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.816997 (E_RNA) where: Base-Base interactions energy: -334.161 where: short stacking energy: -129.953 Base-Backbone interact. energy: -0.535 local terms energy: -118.120770 where: bonds (distance) C4'-P energy: -21.802 bonds (distance) P-C4' energy: -22.654 flat angles C4'-P-C4' energy: -19.908 flat angles P-C4'-P energy: -15.329 tors. eta vs tors. theta energy: -38.428 Dist. restrs. and SS energy: 4.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -602.538982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.538982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.855700 (E_RNA) where: Base-Base interactions energy: -438.147 where: short stacking energy: -171.007 Base-Backbone interact. energy: -0.000 local terms energy: -164.708853 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -30.599 flat angles C4'-P-C4' energy: -29.636 flat angles P-C4'-P energy: -27.707 tors. eta vs tors. theta energy: -49.456 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -602.635332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.635332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.647716 (E_RNA) where: Base-Base interactions energy: -446.722 where: short stacking energy: -172.090 Base-Backbone interact. energy: -0.005 local terms energy: -156.051845 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -25.493 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -25.442 tors. eta vs tors. theta energy: -52.934 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -599.733992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.733992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.977171 (E_RNA) where: Base-Base interactions energy: -447.723 where: short stacking energy: -175.497 Base-Backbone interact. energy: -0.076 local terms energy: -152.177955 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -28.228 flat angles C4'-P-C4' energy: -29.785 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -47.852 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -586.558085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.558085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.917399 (E_RNA) where: Base-Base interactions energy: -435.512 where: short stacking energy: -169.487 Base-Backbone interact. energy: -0.002 local terms energy: -151.402829 where: bonds (distance) C4'-P energy: -23.884 bonds (distance) P-C4' energy: -23.833 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -26.003 tors. eta vs tors. theta energy: -47.034 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -586.175702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.175702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.380554 (E_RNA) where: Base-Base interactions energy: -434.619 where: short stacking energy: -167.954 Base-Backbone interact. energy: -0.000 local terms energy: -151.760792 where: bonds (distance) C4'-P energy: -16.605 bonds (distance) P-C4' energy: -31.764 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -20.518 tors. eta vs tors. theta energy: -50.899 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -584.099827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.099827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.126684 (E_RNA) where: Base-Base interactions energy: -429.591 where: short stacking energy: -167.602 Base-Backbone interact. energy: -0.001 local terms energy: -154.534723 where: bonds (distance) C4'-P energy: -21.757 bonds (distance) P-C4' energy: -26.213 flat angles C4'-P-C4' energy: -30.610 flat angles P-C4'-P energy: -24.837 tors. eta vs tors. theta energy: -51.118 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -571.785869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.785869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.862058 (E_RNA) where: Base-Base interactions energy: -422.510 where: short stacking energy: -164.142 Base-Backbone interact. energy: -0.003 local terms energy: -149.349549 where: bonds (distance) C4'-P energy: -27.178 bonds (distance) P-C4' energy: -24.599 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -17.973 tors. eta vs tors. theta energy: -49.147 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -561.827715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.827715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.292186 (E_RNA) where: Base-Base interactions energy: -418.579 where: short stacking energy: -160.784 Base-Backbone interact. energy: -0.002 local terms energy: -143.710958 where: bonds (distance) C4'-P energy: -27.829 bonds (distance) P-C4' energy: -21.036 flat angles C4'-P-C4' energy: -29.309 flat angles P-C4'-P energy: -15.387 tors. eta vs tors. theta energy: -50.150 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -545.891009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.891009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.276096 (E_RNA) where: Base-Base interactions energy: -404.068 where: short stacking energy: -158.721 Base-Backbone interact. energy: -0.001 local terms energy: -142.207304 where: bonds (distance) C4'-P energy: -19.139 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -25.750 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -48.320 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -446.104037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.104037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.308722 (E_RNA) where: Base-Base interactions energy: -334.216 where: short stacking energy: -134.660 Base-Backbone interact. energy: -0.010 local terms energy: -116.082858 where: bonds (distance) C4'-P energy: -20.124 bonds (distance) P-C4' energy: -18.550 flat angles C4'-P-C4' energy: -29.086 flat angles P-C4'-P energy: -13.405 tors. eta vs tors. theta energy: -34.917 Dist. restrs. and SS energy: 4.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -618.902743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.902743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.985160 (E_RNA) where: Base-Base interactions energy: -450.648 where: short stacking energy: -172.917 Base-Backbone interact. energy: -0.001 local terms energy: -168.335957 where: bonds (distance) C4'-P energy: -28.228 bonds (distance) P-C4' energy: -32.715 flat angles C4'-P-C4' energy: -31.310 flat angles P-C4'-P energy: -24.525 tors. eta vs tors. theta energy: -51.558 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -593.544703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.544703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.934357 (E_RNA) where: Base-Base interactions energy: -432.981 where: short stacking energy: -163.771 Base-Backbone interact. energy: -0.002 local terms energy: -160.951740 where: bonds (distance) C4'-P energy: -30.231 bonds (distance) P-C4' energy: -24.327 flat angles C4'-P-C4' energy: -32.989 flat angles P-C4'-P energy: -26.811 tors. eta vs tors. theta energy: -46.594 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -595.569247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.569247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.673015 (E_RNA) where: Base-Base interactions energy: -444.459 where: short stacking energy: -172.315 Base-Backbone interact. energy: -0.002 local terms energy: -151.634734 where: bonds (distance) C4'-P energy: -18.150 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -31.161 flat angles P-C4'-P energy: -24.830 tors. eta vs tors. theta energy: -50.526 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -593.955071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.955071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.320416 (E_RNA) where: Base-Base interactions energy: -443.445 where: short stacking energy: -170.934 Base-Backbone interact. energy: -0.002 local terms energy: -150.873950 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -26.792 flat angles C4'-P-C4' energy: -30.329 flat angles P-C4'-P energy: -20.618 tors. eta vs tors. theta energy: -48.002 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -577.407755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.407755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.787228 (E_RNA) where: Base-Base interactions energy: -421.931 where: short stacking energy: -161.561 Base-Backbone interact. energy: -0.214 local terms energy: -155.863964 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -27.663 flat angles C4'-P-C4' energy: -31.164 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -49.802 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -576.317477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.317477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.398844 (E_RNA) where: Base-Base interactions energy: -419.892 where: short stacking energy: -160.340 Base-Backbone interact. energy: -0.004 local terms energy: -156.502269 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -28.060 flat angles C4'-P-C4' energy: -29.142 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -49.537 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -565.487155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.487155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.780733 (E_RNA) where: Base-Base interactions energy: -417.496 where: short stacking energy: -158.621 Base-Backbone interact. energy: -0.156 local terms energy: -150.800495 where: bonds (distance) C4'-P energy: -24.022 bonds (distance) P-C4' energy: -22.777 flat angles C4'-P-C4' energy: -32.519 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -48.243 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.672 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -562.715622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.715622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.041758 (E_RNA) where: Base-Base interactions energy: -411.623 where: short stacking energy: -155.584 Base-Backbone interact. energy: -0.000 local terms energy: -151.769858 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -28.658 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -23.353 tors. eta vs tors. theta energy: -45.922 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -554.160395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.160395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.418692 (E_RNA) where: Base-Base interactions energy: -411.042 where: short stacking energy: -153.545 Base-Backbone interact. energy: -0.021 local terms energy: -143.355361 where: bonds (distance) C4'-P energy: -19.307 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -29.439 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: -47.830 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -462.255623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.255623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.171225 (E_RNA) where: Base-Base interactions energy: -362.710 where: short stacking energy: -138.451 Base-Backbone interact. energy: -0.291 local terms energy: -108.513701 where: bonds (distance) C4'-P energy: -13.057 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -23.858 flat angles P-C4'-P energy: -9.740 tors. eta vs tors. theta energy: -39.192 Dist. restrs. and SS energy: 6.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.344 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -603.576281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.576281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.224905 (E_RNA) where: Base-Base interactions energy: -447.111 where: short stacking energy: -176.010 Base-Backbone interact. energy: -0.003 local terms energy: -157.111176 where: bonds (distance) C4'-P energy: -25.818 bonds (distance) P-C4' energy: -26.062 flat angles C4'-P-C4' energy: -30.326 flat angles P-C4'-P energy: -26.524 tors. eta vs tors. theta energy: -48.382 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -601.465378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.465378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.624252 (E_RNA) where: Base-Base interactions energy: -450.814 where: short stacking energy: -175.208 Base-Backbone interact. energy: -0.002 local terms energy: -150.808241 where: bonds (distance) C4'-P energy: -22.545 bonds (distance) P-C4' energy: -28.654 flat angles C4'-P-C4' energy: -29.346 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -48.903 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -597.540698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.540698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.760629 (E_RNA) where: Base-Base interactions energy: -436.154 where: short stacking energy: -168.063 Base-Backbone interact. energy: -0.004 local terms energy: -161.603232 where: bonds (distance) C4'-P energy: -24.822 bonds (distance) P-C4' energy: -27.235 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -27.291 tors. eta vs tors. theta energy: -50.684 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -593.986465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.986465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.191759 (E_RNA) where: Base-Base interactions energy: -443.450 where: short stacking energy: -166.635 Base-Backbone interact. energy: -0.005 local terms energy: -151.431449 where: bonds (distance) C4'-P energy: -17.868 bonds (distance) P-C4' energy: -27.844 flat angles C4'-P-C4' energy: -28.294 flat angles P-C4'-P energy: -27.538 tors. eta vs tors. theta energy: -49.887 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.695 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -579.286881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.286881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.529131 (E_RNA) where: Base-Base interactions energy: -428.472 where: short stacking energy: -165.971 Base-Backbone interact. energy: -0.001 local terms energy: -151.833322 where: bonds (distance) C4'-P energy: -26.797 bonds (distance) P-C4' energy: -20.856 flat angles C4'-P-C4' energy: -30.059 flat angles P-C4'-P energy: -26.394 tors. eta vs tors. theta energy: -47.726 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.777 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -574.717058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.717058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.032526 (E_RNA) where: Base-Base interactions energy: -424.235 where: short stacking energy: -166.847 Base-Backbone interact. energy: -0.163 local terms energy: -150.635149 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -19.223 flat angles C4'-P-C4' energy: -33.974 flat angles P-C4'-P energy: -24.598 tors. eta vs tors. theta energy: -50.587 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -567.530197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.530197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.924170 (E_RNA) where: Base-Base interactions energy: -418.136 where: short stacking energy: -159.691 Base-Backbone interact. energy: -0.003 local terms energy: -149.785545 where: bonds (distance) C4'-P energy: -29.926 bonds (distance) P-C4' energy: -20.104 flat angles C4'-P-C4' energy: -32.147 flat angles P-C4'-P energy: -19.683 tors. eta vs tors. theta energy: -47.926 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -578.330094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.330094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.751559 (E_RNA) where: Base-Base interactions energy: -427.847 where: short stacking energy: -164.118 Base-Backbone interact. energy: -0.000 local terms energy: -152.180262 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -23.281 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: -50.240 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.276 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -557.056546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.056546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.661733 (E_RNA) where: Base-Base interactions energy: -400.518 where: short stacking energy: -157.347 Base-Backbone interact. energy: -0.174 local terms energy: -156.970032 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -26.494 flat angles C4'-P-C4' energy: -32.234 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: -49.789 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -495.339147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.339147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.049064 (E_RNA) where: Base-Base interactions energy: -375.534 where: short stacking energy: -139.471 Base-Backbone interact. energy: 0.463 local terms energy: -120.977420 where: bonds (distance) C4'-P energy: -14.146 bonds (distance) P-C4' energy: -17.897 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -16.022 tors. eta vs tors. theta energy: -41.750 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -609.478589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.478589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.689685 (E_RNA) where: Base-Base interactions energy: -442.030 where: short stacking energy: -173.491 Base-Backbone interact. energy: -0.211 local terms energy: -167.634645 where: bonds (distance) C4'-P energy: -32.155 bonds (distance) P-C4' energy: -28.379 flat angles C4'-P-C4' energy: -29.894 flat angles P-C4'-P energy: -26.961 tors. eta vs tors. theta energy: -50.246 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -608.470783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.470783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.944188 (E_RNA) where: Base-Base interactions energy: -439.645 where: short stacking energy: -169.365 Base-Backbone interact. energy: -0.008 local terms energy: -169.291510 where: bonds (distance) C4'-P energy: -28.907 bonds (distance) P-C4' energy: -28.868 flat angles C4'-P-C4' energy: -32.117 flat angles P-C4'-P energy: -28.418 tors. eta vs tors. theta energy: -50.982 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -595.267091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.267091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.466879 (E_RNA) where: Base-Base interactions energy: -436.111 where: short stacking energy: -168.013 Base-Backbone interact. energy: -0.186 local terms energy: -159.170453 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -27.922 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -28.033 tors. eta vs tors. theta energy: -49.139 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -592.103832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.103832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.302987 (E_RNA) where: Base-Base interactions energy: -435.076 where: short stacking energy: -166.884 Base-Backbone interact. energy: -0.005 local terms energy: -157.222264 where: bonds (distance) C4'-P energy: -23.122 bonds (distance) P-C4' energy: -30.779 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -21.681 tors. eta vs tors. theta energy: -49.980 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -580.759987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.759987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.979193 (E_RNA) where: Base-Base interactions energy: -433.147 where: short stacking energy: -168.708 Base-Backbone interact. energy: -0.001 local terms energy: -151.741932 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -31.512 flat angles C4'-P-C4' energy: -29.089 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -47.615 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.911 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -581.510221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.510221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.851501 (E_RNA) where: Base-Base interactions energy: -427.916 where: short stacking energy: -164.495 Base-Backbone interact. energy: -0.015 local terms energy: -153.920298 where: bonds (distance) C4'-P energy: -21.224 bonds (distance) P-C4' energy: -28.529 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -23.290 tors. eta vs tors. theta energy: -50.765 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -570.069898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.069898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.378617 (E_RNA) where: Base-Base interactions energy: -422.922 where: short stacking energy: -162.913 Base-Backbone interact. energy: -0.001 local terms energy: -147.455955 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -27.376 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -19.086 tors. eta vs tors. theta energy: -48.630 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -559.034921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.034921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.543963 (E_RNA) where: Base-Base interactions energy: -409.172 where: short stacking energy: -154.499 Base-Backbone interact. energy: -0.420 local terms energy: -149.952015 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -27.776 flat angles C4'-P-C4' energy: -28.585 flat angles P-C4'-P energy: -20.226 tors. eta vs tors. theta energy: -48.225 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -561.621286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.621286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.153272 (E_RNA) where: Base-Base interactions energy: -407.617 where: short stacking energy: -153.907 Base-Backbone interact. energy: -0.290 local terms energy: -154.736363 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -23.091 flat angles C4'-P-C4' energy: -34.261 flat angles P-C4'-P energy: -24.225 tors. eta vs tors. theta energy: -49.175 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -533.565960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.565960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.407238 (E_RNA) where: Base-Base interactions energy: -406.108 where: short stacking energy: -154.867 Base-Backbone interact. energy: -0.013 local terms energy: -128.286173 where: bonds (distance) C4'-P energy: -23.269 bonds (distance) P-C4' energy: -16.458 flat angles C4'-P-C4' energy: -28.556 flat angles P-C4'-P energy: -12.296 tors. eta vs tors. theta energy: -47.707 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -609.744634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.744634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.829222 (E_RNA) where: Base-Base interactions energy: -437.333 where: short stacking energy: -163.133 Base-Backbone interact. energy: -0.001 local terms energy: -172.495822 where: bonds (distance) C4'-P energy: -30.353 bonds (distance) P-C4' energy: -25.911 flat angles C4'-P-C4' energy: -37.226 flat angles P-C4'-P energy: -26.848 tors. eta vs tors. theta energy: -52.158 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -602.145645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.145645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.512878 (E_RNA) where: Base-Base interactions energy: -439.431 where: short stacking energy: -170.852 Base-Backbone interact. energy: -0.000 local terms energy: -163.081400 where: bonds (distance) C4'-P energy: -26.136 bonds (distance) P-C4' energy: -31.008 flat angles C4'-P-C4' energy: -31.864 flat angles P-C4'-P energy: -26.371 tors. eta vs tors. theta energy: -47.701 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -599.923625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.923625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.362078 (E_RNA) where: Base-Base interactions energy: -438.867 where: short stacking energy: -169.033 Base-Backbone interact. energy: -0.041 local terms energy: -161.468958 where: bonds (distance) C4'-P energy: -31.268 bonds (distance) P-C4' energy: -26.444 flat angles C4'-P-C4' energy: -29.117 flat angles P-C4'-P energy: -24.059 tors. eta vs tors. theta energy: -50.581 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -584.864061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.864061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.991386 (E_RNA) where: Base-Base interactions energy: -430.069 where: short stacking energy: -165.201 Base-Backbone interact. energy: -0.004 local terms energy: -154.919196 where: bonds (distance) C4'-P energy: -28.404 bonds (distance) P-C4' energy: -16.487 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -27.238 tors. eta vs tors. theta energy: -50.973 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -589.707460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.707460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.857986 (E_RNA) where: Base-Base interactions energy: -432.513 where: short stacking energy: -167.048 Base-Backbone interact. energy: -0.290 local terms energy: -157.054736 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -24.245 flat angles C4'-P-C4' energy: -30.866 flat angles P-C4'-P energy: -26.276 tors. eta vs tors. theta energy: -50.899 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -574.419188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.419188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.619228 (E_RNA) where: Base-Base interactions energy: -433.669 where: short stacking energy: -166.856 Base-Backbone interact. energy: -0.004 local terms energy: -140.945855 where: bonds (distance) C4'-P energy: -19.603 bonds (distance) P-C4' energy: -23.015 flat angles C4'-P-C4' energy: -27.301 flat angles P-C4'-P energy: -24.491 tors. eta vs tors. theta energy: -46.535 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -573.393939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.393939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.859619 (E_RNA) where: Base-Base interactions energy: -423.936 where: short stacking energy: -164.106 Base-Backbone interact. energy: -0.050 local terms energy: -149.943544 where: bonds (distance) C4'-P energy: -23.375 bonds (distance) P-C4' energy: -29.708 flat angles C4'-P-C4' energy: -27.612 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -48.877 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -569.344859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.344859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.508665 (E_RNA) where: Base-Base interactions energy: -422.923 where: short stacking energy: -154.664 Base-Backbone interact. energy: 0.677 local terms energy: -147.262640 where: bonds (distance) C4'-P energy: -19.667 bonds (distance) P-C4' energy: -30.058 flat angles C4'-P-C4' energy: -24.312 flat angles P-C4'-P energy: -26.038 tors. eta vs tors. theta energy: -47.188 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -561.914227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.914227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.239916 (E_RNA) where: Base-Base interactions energy: -403.399 where: short stacking energy: -157.989 Base-Backbone interact. energy: -0.002 local terms energy: -158.838766 where: bonds (distance) C4'-P energy: -29.319 bonds (distance) P-C4' energy: -23.784 flat angles C4'-P-C4' energy: -34.172 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -47.925 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -535.512241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.512241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.892783 (E_RNA) where: Base-Base interactions energy: -390.465 where: short stacking energy: -148.163 Base-Backbone interact. energy: -0.008 local terms energy: -145.419723 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -20.592 flat angles C4'-P-C4' energy: -32.628 flat angles P-C4'-P energy: -19.986 tors. eta vs tors. theta energy: -47.544 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -608.666518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.666518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.849508 (E_RNA) where: Base-Base interactions energy: -444.789 where: short stacking energy: -177.481 Base-Backbone interact. energy: -0.005 local terms energy: -164.444092 where: bonds (distance) C4'-P energy: -29.510 bonds (distance) P-C4' energy: -30.422 flat angles C4'-P-C4' energy: -31.495 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -50.676 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -600.791177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.791177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.061637 (E_RNA) where: Base-Base interactions energy: -443.119 where: short stacking energy: -172.514 Base-Backbone interact. energy: -0.001 local terms energy: -157.941727 where: bonds (distance) C4'-P energy: -27.601 bonds (distance) P-C4' energy: -26.176 flat angles C4'-P-C4' energy: -29.898 flat angles P-C4'-P energy: -25.200 tors. eta vs tors. theta energy: -49.066 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -595.255793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.255793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.374496 (E_RNA) where: Base-Base interactions energy: -443.991 where: short stacking energy: -172.037 Base-Backbone interact. energy: -0.002 local terms energy: -151.936499 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -25.840 flat angles C4'-P-C4' energy: -32.745 flat angles P-C4'-P energy: -19.084 tors. eta vs tors. theta energy: -47.880 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.555 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -593.042177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.042177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.364518 (E_RNA) where: Base-Base interactions energy: -436.581 where: short stacking energy: -170.693 Base-Backbone interact. energy: -0.002 local terms energy: -156.782371 where: bonds (distance) C4'-P energy: -24.718 bonds (distance) P-C4' energy: -26.674 flat angles C4'-P-C4' energy: -34.661 flat angles P-C4'-P energy: -22.899 tors. eta vs tors. theta energy: -47.830 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -586.982138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.982138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.334449 (E_RNA) where: Base-Base interactions energy: -428.689 where: short stacking energy: -168.557 Base-Backbone interact. energy: -0.002 local terms energy: -158.643654 where: bonds (distance) C4'-P energy: -18.976 bonds (distance) P-C4' energy: -31.287 flat angles C4'-P-C4' energy: -34.323 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -50.507 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -582.336136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.336136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.395445 (E_RNA) where: Base-Base interactions energy: -431.638 where: short stacking energy: -161.654 Base-Backbone interact. energy: -0.003 local terms energy: -150.754223 where: bonds (distance) C4'-P energy: -23.406 bonds (distance) P-C4' energy: -23.006 flat angles C4'-P-C4' energy: -33.776 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -49.776 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -575.586781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.586781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.848716 (E_RNA) where: Base-Base interactions energy: -421.384 where: short stacking energy: -162.270 Base-Backbone interact. energy: -0.001 local terms energy: -154.464456 where: bonds (distance) C4'-P energy: -23.417 bonds (distance) P-C4' energy: -28.031 flat angles C4'-P-C4' energy: -29.208 flat angles P-C4'-P energy: -23.875 tors. eta vs tors. theta energy: -49.934 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -556.642243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.642243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.089958 (E_RNA) where: Base-Base interactions energy: -411.794 where: short stacking energy: -163.598 Base-Backbone interact. energy: 2.913 local terms energy: -148.209516 where: bonds (distance) C4'-P energy: -21.851 bonds (distance) P-C4' energy: -23.576 flat angles C4'-P-C4' energy: -29.086 flat angles P-C4'-P energy: -25.628 tors. eta vs tors. theta energy: -48.068 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -552.394540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.394540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.955573 (E_RNA) where: Base-Base interactions energy: -407.541 where: short stacking energy: -166.032 Base-Backbone interact. energy: -0.127 local terms energy: -145.305178 where: bonds (distance) C4'-P energy: -23.773 bonds (distance) P-C4' energy: -23.733 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -19.171 tors. eta vs tors. theta energy: -48.119 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -545.980330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.980330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.592630 (E_RNA) where: Base-Base interactions energy: -413.242 where: short stacking energy: -162.381 Base-Backbone interact. energy: 0.220 local terms energy: -133.570229 where: bonds (distance) C4'-P energy: -16.532 bonds (distance) P-C4' energy: -24.777 flat angles C4'-P-C4' energy: -29.567 flat angles P-C4'-P energy: -13.972 tors. eta vs tors. theta energy: -48.722 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -609.936882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.936882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.120270 (E_RNA) where: Base-Base interactions energy: -438.582 where: short stacking energy: -167.474 Base-Backbone interact. energy: -0.001 local terms energy: -171.537815 where: bonds (distance) C4'-P energy: -31.764 bonds (distance) P-C4' energy: -31.900 flat angles C4'-P-C4' energy: -33.651 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -50.546 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -606.812906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.812906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.951989 (E_RNA) where: Base-Base interactions energy: -433.389 where: short stacking energy: -165.778 Base-Backbone interact. energy: -0.001 local terms energy: -173.921455 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -34.021 flat angles C4'-P-C4' energy: -36.115 flat angles P-C4'-P energy: -28.479 tors. eta vs tors. theta energy: -48.613 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -586.390386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.390386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.483304 (E_RNA) where: Base-Base interactions energy: -432.929 where: short stacking energy: -165.418 Base-Backbone interact. energy: -0.001 local terms energy: -153.553491 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -24.622 flat angles C4'-P-C4' energy: -28.572 flat angles P-C4'-P energy: -25.478 tors. eta vs tors. theta energy: -50.398 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -587.126650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.126650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.637897 (E_RNA) where: Base-Base interactions energy: -436.087 where: short stacking energy: -168.958 Base-Backbone interact. energy: -0.239 local terms energy: -151.908457 where: bonds (distance) C4'-P energy: -26.344 bonds (distance) P-C4' energy: -19.839 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -24.712 tors. eta vs tors. theta energy: -48.227 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.596 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -576.010059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.010059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.218042 (E_RNA) where: Base-Base interactions energy: -423.778 where: short stacking energy: -164.803 Base-Backbone interact. energy: -0.044 local terms energy: -152.396043 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -26.717 flat angles C4'-P-C4' energy: -33.654 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -49.937 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -572.503366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.503366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.737686 (E_RNA) where: Base-Base interactions energy: -425.567 where: short stacking energy: -166.638 Base-Backbone interact. energy: -0.002 local terms energy: -147.168819 where: bonds (distance) C4'-P energy: -23.327 bonds (distance) P-C4' energy: -21.662 flat angles C4'-P-C4' energy: -28.183 flat angles P-C4'-P energy: -24.253 tors. eta vs tors. theta energy: -49.743 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -558.594800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.594800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.084885 (E_RNA) where: Base-Base interactions energy: -405.448 where: short stacking energy: -156.394 Base-Backbone interact. energy: -0.157 local terms energy: -153.480531 where: bonds (distance) C4'-P energy: -30.006 bonds (distance) P-C4' energy: -21.229 flat angles C4'-P-C4' energy: -32.372 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -46.732 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -562.203813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.203813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.643112 (E_RNA) where: Base-Base interactions energy: -427.158 where: short stacking energy: -161.285 Base-Backbone interact. energy: -0.005 local terms energy: -135.480399 where: bonds (distance) C4'-P energy: -22.321 bonds (distance) P-C4' energy: -19.827 flat angles C4'-P-C4' energy: -26.812 flat angles P-C4'-P energy: -17.013 tors. eta vs tors. theta energy: -49.507 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -548.455180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.455180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.912759 (E_RNA) where: Base-Base interactions energy: -396.974 where: short stacking energy: -148.476 Base-Backbone interact. energy: -0.074 local terms energy: -151.864660 where: bonds (distance) C4'-P energy: -24.514 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -29.347 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -48.448 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -551.586230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.586230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.152715 (E_RNA) where: Base-Base interactions energy: -407.075 where: short stacking energy: -158.734 Base-Backbone interact. energy: -0.173 local terms energy: -144.905007 where: bonds (distance) C4'-P energy: -15.569 bonds (distance) P-C4' energy: -30.977 flat angles C4'-P-C4' energy: -30.434 flat angles P-C4'-P energy: -20.430 tors. eta vs tors. theta energy: -47.494 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -612.517084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.517084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.781272 (E_RNA) where: Base-Base interactions energy: -439.766 where: short stacking energy: -170.881 Base-Backbone interact. energy: -0.000 local terms energy: -173.014933 where: bonds (distance) C4'-P energy: -29.913 bonds (distance) P-C4' energy: -31.005 flat angles C4'-P-C4' energy: -34.933 flat angles P-C4'-P energy: -26.879 tors. eta vs tors. theta energy: -50.285 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -604.169676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.169676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.449182 (E_RNA) where: Base-Base interactions energy: -440.551 where: short stacking energy: -167.309 Base-Backbone interact. energy: -0.001 local terms energy: -163.896844 where: bonds (distance) C4'-P energy: -26.376 bonds (distance) P-C4' energy: -26.563 flat angles C4'-P-C4' energy: -32.303 flat angles P-C4'-P energy: -26.607 tors. eta vs tors. theta energy: -52.047 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -601.930868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.930868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.126909 (E_RNA) where: Base-Base interactions energy: -436.580 where: short stacking energy: -167.382 Base-Backbone interact. energy: -0.001 local terms energy: -165.546171 where: bonds (distance) C4'-P energy: -28.092 bonds (distance) P-C4' energy: -25.564 flat angles C4'-P-C4' energy: -36.321 flat angles P-C4'-P energy: -24.528 tors. eta vs tors. theta energy: -51.042 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -585.814847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.814847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.932136 (E_RNA) where: Base-Base interactions energy: -428.478 where: short stacking energy: -164.994 Base-Backbone interact. energy: -0.237 local terms energy: -157.217477 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -28.846 flat angles C4'-P-C4' energy: -32.724 flat angles P-C4'-P energy: -18.323 tors. eta vs tors. theta energy: -51.997 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -581.126933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.126933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.896613 (E_RNA) where: Base-Base interactions energy: -425.397 where: short stacking energy: -164.891 Base-Backbone interact. energy: -0.014 local terms energy: -156.485421 where: bonds (distance) C4'-P energy: -30.252 bonds (distance) P-C4' energy: -29.006 flat angles C4'-P-C4' energy: -26.364 flat angles P-C4'-P energy: -19.453 tors. eta vs tors. theta energy: -51.412 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -580.156077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.156077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.315875 (E_RNA) where: Base-Base interactions energy: -425.469 where: short stacking energy: -159.586 Base-Backbone interact. energy: -0.001 local terms energy: -154.845254 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -26.194 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -22.383 tors. eta vs tors. theta energy: -48.821 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -559.099423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.099423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.578977 (E_RNA) where: Base-Base interactions energy: -410.808 where: short stacking energy: -151.532 Base-Backbone interact. energy: -0.303 local terms energy: -148.467947 where: bonds (distance) C4'-P energy: -23.777 bonds (distance) P-C4' energy: -28.164 flat angles C4'-P-C4' energy: -29.726 flat angles P-C4'-P energy: -20.003 tors. eta vs tors. theta energy: -46.799 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -558.764781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.764781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.182258 (E_RNA) where: Base-Base interactions energy: -412.766 where: short stacking energy: -158.861 Base-Backbone interact. energy: -0.001 local terms energy: -146.415683 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -28.895 flat angles P-C4'-P energy: -24.989 tors. eta vs tors. theta energy: -44.352 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -569.572304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.572304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.016015 (E_RNA) where: Base-Base interactions energy: -421.569 where: short stacking energy: -159.358 Base-Backbone interact. energy: -0.005 local terms energy: -148.441696 where: bonds (distance) C4'-P energy: -21.124 bonds (distance) P-C4' energy: -21.973 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -22.825 tors. eta vs tors. theta energy: -51.846 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -531.886292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.886292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.336231 (E_RNA) where: Base-Base interactions energy: -395.271 where: short stacking energy: -159.929 Base-Backbone interact. energy: -0.738 local terms energy: -142.774354 where: bonds (distance) C4'-P energy: -23.632 bonds (distance) P-C4' energy: -20.457 flat angles C4'-P-C4' energy: -34.183 flat angles P-C4'-P energy: -18.559 tors. eta vs tors. theta energy: -45.944 Dist. restrs. and SS energy: 5.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.448 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -619.362025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.362025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.588884 (E_RNA) where: Base-Base interactions energy: -449.146 where: short stacking energy: -171.261 Base-Backbone interact. energy: -0.000 local terms energy: -170.442288 where: bonds (distance) C4'-P energy: -30.726 bonds (distance) P-C4' energy: -32.463 flat angles C4'-P-C4' energy: -33.435 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -51.517 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -606.470253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.470253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.551186 (E_RNA) where: Base-Base interactions energy: -441.094 where: short stacking energy: -171.035 Base-Backbone interact. energy: -0.001 local terms energy: -165.455807 where: bonds (distance) C4'-P energy: -30.280 bonds (distance) P-C4' energy: -27.118 flat angles C4'-P-C4' energy: -32.840 flat angles P-C4'-P energy: -24.237 tors. eta vs tors. theta energy: -50.981 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -605.709203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.709203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.885091 (E_RNA) where: Base-Base interactions energy: -445.205 where: short stacking energy: -173.617 Base-Backbone interact. energy: -0.001 local terms energy: -160.679680 where: bonds (distance) C4'-P energy: -26.339 bonds (distance) P-C4' energy: -25.439 flat angles C4'-P-C4' energy: -30.130 flat angles P-C4'-P energy: -27.811 tors. eta vs tors. theta energy: -50.961 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -579.951624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.951624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.336233 (E_RNA) where: Base-Base interactions energy: -431.073 where: short stacking energy: -170.489 Base-Backbone interact. energy: -0.003 local terms energy: -149.260603 where: bonds (distance) C4'-P energy: -18.199 bonds (distance) P-C4' energy: -30.969 flat angles C4'-P-C4' energy: -25.330 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -50.579 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -584.942366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.942366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.357881 (E_RNA) where: Base-Base interactions energy: -425.734 where: short stacking energy: -161.732 Base-Backbone interact. energy: -0.008 local terms energy: -159.615558 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -29.700 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -22.619 tors. eta vs tors. theta energy: -49.840 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -577.611081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.611081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.128577 (E_RNA) where: Base-Base interactions energy: -425.992 where: short stacking energy: -167.613 Base-Backbone interact. energy: -0.167 local terms energy: -151.969822 where: bonds (distance) C4'-P energy: -25.847 bonds (distance) P-C4' energy: -23.878 flat angles C4'-P-C4' energy: -31.704 flat angles P-C4'-P energy: -23.048 tors. eta vs tors. theta energy: -47.492 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -562.821818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.821818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.127277 (E_RNA) where: Base-Base interactions energy: -408.544 where: short stacking energy: -153.236 Base-Backbone interact. energy: -0.021 local terms energy: -154.562082 where: bonds (distance) C4'-P energy: -26.138 bonds (distance) P-C4' energy: -31.032 flat angles C4'-P-C4' energy: -27.964 flat angles P-C4'-P energy: -19.842 tors. eta vs tors. theta energy: -49.585 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -558.897413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.897413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.203719 (E_RNA) where: Base-Base interactions energy: -417.078 where: short stacking energy: -157.898 Base-Backbone interact. energy: -0.001 local terms energy: -142.438979 where: bonds (distance) C4'-P energy: -23.940 bonds (distance) P-C4' energy: -24.841 flat angles C4'-P-C4' energy: -29.066 flat angles P-C4'-P energy: -15.201 tors. eta vs tors. theta energy: -49.391 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -564.147981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.147981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.767763 (E_RNA) where: Base-Base interactions energy: -412.970 where: short stacking energy: -155.664 Base-Backbone interact. energy: -0.016 local terms energy: -151.782126 where: bonds (distance) C4'-P energy: -28.740 bonds (distance) P-C4' energy: -25.010 flat angles C4'-P-C4' energy: -28.699 flat angles P-C4'-P energy: -19.067 tors. eta vs tors. theta energy: -50.265 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -552.113633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.113633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.929015 (E_RNA) where: Base-Base interactions energy: -408.610 where: short stacking energy: -165.203 Base-Backbone interact. energy: -0.577 local terms energy: -145.548614 where: bonds (distance) C4'-P energy: -22.111 bonds (distance) P-C4' energy: -30.847 flat angles C4'-P-C4' energy: -31.082 flat angles P-C4'-P energy: -11.400 tors. eta vs tors. theta energy: -50.108 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.807 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -614.824848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.824848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.910702 (E_RNA) where: Base-Base interactions energy: -442.766 where: short stacking energy: -172.136 Base-Backbone interact. energy: -0.004 local terms energy: -172.139826 where: bonds (distance) C4'-P energy: -28.641 bonds (distance) P-C4' energy: -30.714 flat angles C4'-P-C4' energy: -34.279 flat angles P-C4'-P energy: -25.758 tors. eta vs tors. theta energy: -52.748 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -607.273816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.273816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.594334 (E_RNA) where: Base-Base interactions energy: -437.632 where: short stacking energy: -169.290 Base-Backbone interact. energy: -0.046 local terms energy: -169.916212 where: bonds (distance) C4'-P energy: -31.592 bonds (distance) P-C4' energy: -25.876 flat angles C4'-P-C4' energy: -34.869 flat angles P-C4'-P energy: -27.602 tors. eta vs tors. theta energy: -49.978 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -598.467354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.467354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.510534 (E_RNA) where: Base-Base interactions energy: -439.170 where: short stacking energy: -170.209 Base-Backbone interact. energy: -0.002 local terms energy: -160.045380 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -27.533 flat angles C4'-P-C4' energy: -31.764 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -52.257 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.707 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -592.989294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.989294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.109722 (E_RNA) where: Base-Base interactions energy: -442.278 where: short stacking energy: -167.785 Base-Backbone interact. energy: -0.005 local terms energy: -150.826367 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -22.757 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -50.876 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -578.767093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.767093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.099745 (E_RNA) where: Base-Base interactions energy: -422.579 where: short stacking energy: -162.601 Base-Backbone interact. energy: -0.002 local terms energy: -156.519083 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -25.504 flat angles C4'-P-C4' energy: -33.406 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -47.314 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -568.123531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.123531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.391088 (E_RNA) where: Base-Base interactions energy: -419.523 where: short stacking energy: -156.535 Base-Backbone interact. energy: -0.001 local terms energy: -148.866862 where: bonds (distance) C4'-P energy: -21.839 bonds (distance) P-C4' energy: -28.096 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -20.682 tors. eta vs tors. theta energy: -47.603 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -574.660743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.660743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.957097 (E_RNA) where: Base-Base interactions energy: -430.759 where: short stacking energy: -167.782 Base-Backbone interact. energy: -0.008 local terms energy: -144.190148 where: bonds (distance) C4'-P energy: -19.384 bonds (distance) P-C4' energy: -27.481 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -19.158 tors. eta vs tors. theta energy: -48.799 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -568.740108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.740108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.527397 (E_RNA) where: Base-Base interactions energy: -420.639 where: short stacking energy: -163.237 Base-Backbone interact. energy: -0.000 local terms energy: -148.887590 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -18.448 flat angles C4'-P-C4' energy: -34.544 flat angles P-C4'-P energy: -19.991 tors. eta vs tors. theta energy: -51.848 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -562.499159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.499159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.180624 (E_RNA) where: Base-Base interactions energy: -417.808 where: short stacking energy: -167.734 Base-Backbone interact. energy: -0.015 local terms energy: -145.357979 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -28.260 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -48.797 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -536.657487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.657487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.205966 (E_RNA) where: Base-Base interactions energy: -393.341 where: short stacking energy: -153.120 Base-Backbone interact. energy: 1.339 local terms energy: -145.204216 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -21.936 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -21.867 tors. eta vs tors. theta energy: -45.887 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -613.493554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.493554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.818014 (E_RNA) where: Base-Base interactions energy: -441.238 where: short stacking energy: -168.497 Base-Backbone interact. energy: 0.053 local terms energy: -172.633048 where: bonds (distance) C4'-P energy: -29.441 bonds (distance) P-C4' energy: -30.591 flat angles C4'-P-C4' energy: -34.990 flat angles P-C4'-P energy: -25.494 tors. eta vs tors. theta energy: -52.116 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -606.217302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.217302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.413592 (E_RNA) where: Base-Base interactions energy: -438.311 where: short stacking energy: -168.616 Base-Backbone interact. energy: -0.001 local terms energy: -168.101088 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -32.764 flat angles C4'-P-C4' energy: -33.362 flat angles P-C4'-P energy: -24.246 tors. eta vs tors. theta energy: -50.729 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -604.501318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.501318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.795509 (E_RNA) where: Base-Base interactions energy: -443.326 where: short stacking energy: -167.800 Base-Backbone interact. energy: -0.158 local terms energy: -161.311196 where: bonds (distance) C4'-P energy: -26.934 bonds (distance) P-C4' energy: -28.431 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -25.679 tors. eta vs tors. theta energy: -49.418 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -586.432457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.432457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.911402 (E_RNA) where: Base-Base interactions energy: -433.785 where: short stacking energy: -169.350 Base-Backbone interact. energy: -0.086 local terms energy: -153.040494 where: bonds (distance) C4'-P energy: -23.050 bonds (distance) P-C4' energy: -23.229 flat angles C4'-P-C4' energy: -32.637 flat angles P-C4'-P energy: -23.451 tors. eta vs tors. theta energy: -50.673 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -600.131294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.131294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.432287 (E_RNA) where: Base-Base interactions energy: -439.386 where: short stacking energy: -166.594 Base-Backbone interact. energy: -0.280 local terms energy: -160.765601 where: bonds (distance) C4'-P energy: -28.267 bonds (distance) P-C4' energy: -30.737 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -49.471 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -573.222648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.222648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.385702 (E_RNA) where: Base-Base interactions energy: -434.013 where: short stacking energy: -159.014 Base-Backbone interact. energy: -0.001 local terms energy: -139.371323 where: bonds (distance) C4'-P energy: -22.014 bonds (distance) P-C4' energy: -21.175 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: -46.630 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -574.730105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.730105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.239343 (E_RNA) where: Base-Base interactions energy: -422.923 where: short stacking energy: -165.747 Base-Backbone interact. energy: -0.001 local terms energy: -152.315833 where: bonds (distance) C4'-P energy: -27.277 bonds (distance) P-C4' energy: -27.478 flat angles C4'-P-C4' energy: -27.936 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -48.091 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -570.776053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.776053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.996859 (E_RNA) where: Base-Base interactions energy: -415.338 where: short stacking energy: -162.559 Base-Backbone interact. energy: -0.158 local terms energy: -155.500559 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -28.175 flat angles C4'-P-C4' energy: -33.746 flat angles P-C4'-P energy: -21.931 tors. eta vs tors. theta energy: -47.044 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -557.167031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.167031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.650767 (E_RNA) where: Base-Base interactions energy: -405.601 where: short stacking energy: -154.377 Base-Backbone interact. energy: -0.002 local terms energy: -152.048382 where: bonds (distance) C4'-P energy: -27.136 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -28.626 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -48.564 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -550.961255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.961255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.274104 (E_RNA) where: Base-Base interactions energy: -401.885 where: short stacking energy: -154.459 Base-Backbone interact. energy: -0.011 local terms energy: -149.378329 where: bonds (distance) C4'-P energy: -27.747 bonds (distance) P-C4' energy: -23.081 flat angles C4'-P-C4' energy: -30.492 flat angles P-C4'-P energy: -17.740 tors. eta vs tors. theta energy: -50.318 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -613.442397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.442397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.687786 (E_RNA) where: Base-Base interactions energy: -447.869 where: short stacking energy: -173.498 Base-Backbone interact. energy: -0.000 local terms energy: -165.818223 where: bonds (distance) C4'-P energy: -26.412 bonds (distance) P-C4' energy: -28.477 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -28.065 tors. eta vs tors. theta energy: -51.231 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -602.397875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.397875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.812723 (E_RNA) where: Base-Base interactions energy: -439.004 where: short stacking energy: -170.434 Base-Backbone interact. energy: -0.000 local terms energy: -163.808528 where: bonds (distance) C4'-P energy: -25.533 bonds (distance) P-C4' energy: -32.316 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -49.829 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -603.956035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.956035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.228107 (E_RNA) where: Base-Base interactions energy: -432.149 where: short stacking energy: -169.837 Base-Backbone interact. energy: -0.000 local terms energy: -172.078753 where: bonds (distance) C4'-P energy: -30.159 bonds (distance) P-C4' energy: -31.038 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -29.482 tors. eta vs tors. theta energy: -49.071 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -572.650691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.650691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.798703 (E_RNA) where: Base-Base interactions energy: -429.070 where: short stacking energy: -162.559 Base-Backbone interact. energy: -0.289 local terms energy: -146.495891 where: bonds (distance) C4'-P energy: -22.224 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -28.704 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -46.825 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.056 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -585.804223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.804223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.010027 (E_RNA) where: Base-Base interactions energy: -434.277 where: short stacking energy: -164.078 Base-Backbone interact. energy: -0.002 local terms energy: -151.730953 where: bonds (distance) C4'-P energy: -24.051 bonds (distance) P-C4' energy: -22.446 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -27.671 tors. eta vs tors. theta energy: -46.585 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -582.737082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.737082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.950399 (E_RNA) where: Base-Base interactions energy: -431.007 where: short stacking energy: -163.896 Base-Backbone interact. energy: -0.289 local terms energy: -151.653455 where: bonds (distance) C4'-P energy: -21.244 bonds (distance) P-C4' energy: -24.253 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -25.542 tors. eta vs tors. theta energy: -51.153 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -574.274155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.274155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.474071 (E_RNA) where: Base-Base interactions energy: -430.040 where: short stacking energy: -164.037 Base-Backbone interact. energy: -0.002 local terms energy: -144.432432 where: bonds (distance) C4'-P energy: -25.554 bonds (distance) P-C4' energy: -18.320 flat angles C4'-P-C4' energy: -29.201 flat angles P-C4'-P energy: -23.483 tors. eta vs tors. theta energy: -47.875 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -576.112741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.112741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.301132 (E_RNA) where: Base-Base interactions energy: -417.544 where: short stacking energy: -163.028 Base-Backbone interact. energy: -0.005 local terms energy: -158.752173 where: bonds (distance) C4'-P energy: -29.838 bonds (distance) P-C4' energy: -25.392 flat angles C4'-P-C4' energy: -29.304 flat angles P-C4'-P energy: -25.697 tors. eta vs tors. theta energy: -48.521 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -551.708217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.708217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.414887 (E_RNA) where: Base-Base interactions energy: -407.487 where: short stacking energy: -156.773 Base-Backbone interact. energy: -0.003 local terms energy: -144.925581 where: bonds (distance) C4'-P energy: -18.915 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -46.385 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -544.234035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.234035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.870854 (E_RNA) where: Base-Base interactions energy: -411.624 where: short stacking energy: -159.133 Base-Backbone interact. energy: 2.491 local terms energy: -135.793679 where: bonds (distance) C4'-P energy: -17.193 bonds (distance) P-C4' energy: -22.504 flat angles C4'-P-C4' energy: -28.365 flat angles P-C4'-P energy: -19.364 tors. eta vs tors. theta energy: -48.367 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -603.414479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.414479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.737487 (E_RNA) where: Base-Base interactions energy: -444.725 where: short stacking energy: -177.849 Base-Backbone interact. energy: -0.002 local terms energy: -159.872585 where: bonds (distance) C4'-P energy: -23.822 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -34.607 flat angles P-C4'-P energy: -26.697 tors. eta vs tors. theta energy: -48.017 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.862 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -606.190197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.190197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.287569 (E_RNA) where: Base-Base interactions energy: -440.997 where: short stacking energy: -173.396 Base-Backbone interact. energy: -0.001 local terms energy: -165.324930 where: bonds (distance) C4'-P energy: -23.956 bonds (distance) P-C4' energy: -32.306 flat angles C4'-P-C4' energy: -32.486 flat angles P-C4'-P energy: -23.552 tors. eta vs tors. theta energy: -53.026 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -593.122224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.122224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.163840 (E_RNA) where: Base-Base interactions energy: -436.776 where: short stacking energy: -167.618 Base-Backbone interact. energy: -0.047 local terms energy: -158.024388 where: bonds (distance) C4'-P energy: -23.367 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -34.559 flat angles P-C4'-P energy: -23.965 tors. eta vs tors. theta energy: -51.294 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.684 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -594.552365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.552365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.668827 (E_RNA) where: Base-Base interactions energy: -437.110 where: short stacking energy: -170.183 Base-Backbone interact. energy: -0.001 local terms energy: -157.557659 where: bonds (distance) C4'-P energy: -19.358 bonds (distance) P-C4' energy: -29.135 flat angles C4'-P-C4' energy: -33.731 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -53.533 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -584.884271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.884271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.580733 (E_RNA) where: Base-Base interactions energy: -432.573 where: short stacking energy: -165.253 Base-Backbone interact. energy: -0.001 local terms energy: -153.007682 where: bonds (distance) C4'-P energy: -18.604 bonds (distance) P-C4' energy: -25.708 flat angles C4'-P-C4' energy: -32.099 flat angles P-C4'-P energy: -24.845 tors. eta vs tors. theta energy: -51.752 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -570.827688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.827688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.360211 (E_RNA) where: Base-Base interactions energy: -419.315 where: short stacking energy: -158.707 Base-Backbone interact. energy: -0.001 local terms energy: -152.043698 where: bonds (distance) C4'-P energy: -30.073 bonds (distance) P-C4' energy: -21.740 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -20.580 tors. eta vs tors. theta energy: -48.670 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -580.213458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.213458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.576161 (E_RNA) where: Base-Base interactions energy: -428.408 where: short stacking energy: -169.755 Base-Backbone interact. energy: -0.002 local terms energy: -152.166193 where: bonds (distance) C4'-P energy: -21.890 bonds (distance) P-C4' energy: -22.309 flat angles C4'-P-C4' energy: -33.161 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: -50.881 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -563.698788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.698788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.059456 (E_RNA) where: Base-Base interactions energy: -425.731 where: short stacking energy: -163.379 Base-Backbone interact. energy: -0.002 local terms energy: -138.326786 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -19.409 flat angles C4'-P-C4' energy: -25.095 flat angles P-C4'-P energy: -24.603 tors. eta vs tors. theta energy: -46.705 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -553.890212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.890212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.584771 (E_RNA) where: Base-Base interactions energy: -410.956 where: short stacking energy: -152.820 Base-Backbone interact. energy: -0.054 local terms energy: -143.574937 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -24.816 flat angles C4'-P-C4' energy: -27.208 flat angles P-C4'-P energy: -19.990 tors. eta vs tors. theta energy: -46.598 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -546.176843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.176843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.513037 (E_RNA) where: Base-Base interactions energy: -409.735 where: short stacking energy: -156.790 Base-Backbone interact. energy: -0.002 local terms energy: -136.775439 where: bonds (distance) C4'-P energy: -20.721 bonds (distance) P-C4' energy: -24.027 flat angles C4'-P-C4' energy: -28.755 flat angles P-C4'-P energy: -14.609 tors. eta vs tors. theta energy: -48.662 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -609.792706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.792706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.168266 (E_RNA) where: Base-Base interactions energy: -444.305 where: short stacking energy: -174.768 Base-Backbone interact. energy: -0.043 local terms energy: -165.911172 where: bonds (distance) C4'-P energy: -29.203 bonds (distance) P-C4' energy: -28.810 flat angles C4'-P-C4' energy: -34.538 flat angles P-C4'-P energy: -24.517 tors. eta vs tors. theta energy: -48.844 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -605.068518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.068518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.231009 (E_RNA) where: Base-Base interactions energy: -435.717 where: short stacking energy: -172.147 Base-Backbone interact. energy: -0.001 local terms energy: -169.512880 where: bonds (distance) C4'-P energy: -28.746 bonds (distance) P-C4' energy: -30.732 flat angles C4'-P-C4' energy: -33.821 flat angles P-C4'-P energy: -26.596 tors. eta vs tors. theta energy: -49.619 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -594.372562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.372562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.731704 (E_RNA) where: Base-Base interactions energy: -435.018 where: short stacking energy: -172.524 Base-Backbone interact. energy: -0.220 local terms energy: -161.171010 where: bonds (distance) C4'-P energy: -29.272 bonds (distance) P-C4' energy: -31.671 flat angles C4'-P-C4' energy: -25.917 flat angles P-C4'-P energy: -24.957 tors. eta vs tors. theta energy: -49.355 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.678 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -586.112169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.112169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.490560 (E_RNA) where: Base-Base interactions energy: -437.302 where: short stacking energy: -170.732 Base-Backbone interact. energy: -0.002 local terms energy: -149.896818 where: bonds (distance) C4'-P energy: -22.855 bonds (distance) P-C4' energy: -25.733 flat angles C4'-P-C4' energy: -29.678 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -49.455 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.710 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -578.903009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.903009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.143898 (E_RNA) where: Base-Base interactions energy: -426.926 where: short stacking energy: -161.256 Base-Backbone interact. energy: -0.002 local terms energy: -152.215360 where: bonds (distance) C4'-P energy: -21.130 bonds (distance) P-C4' energy: -27.901 flat angles C4'-P-C4' energy: -32.164 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -48.338 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -574.490576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.490576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.629524 (E_RNA) where: Base-Base interactions energy: -427.936 where: short stacking energy: -168.478 Base-Backbone interact. energy: -0.002 local terms energy: -147.372891 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -20.685 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: -49.255 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.682 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -577.281990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.281990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.806900 (E_RNA) where: Base-Base interactions energy: -423.849 where: short stacking energy: -163.885 Base-Backbone interact. energy: -0.002 local terms energy: -154.392909 where: bonds (distance) C4'-P energy: -19.181 bonds (distance) P-C4' energy: -28.099 flat angles C4'-P-C4' energy: -33.050 flat angles P-C4'-P energy: -24.704 tors. eta vs tors. theta energy: -49.359 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -556.533588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.533588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.889663 (E_RNA) where: Base-Base interactions energy: -414.636 where: short stacking energy: -154.334 Base-Backbone interact. energy: 2.652 local terms energy: -145.000766 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -23.275 flat angles C4'-P-C4' energy: -29.004 flat angles P-C4'-P energy: -18.974 tors. eta vs tors. theta energy: -49.120 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -554.518891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.518891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.854622 (E_RNA) where: Base-Base interactions energy: -413.156 where: short stacking energy: -157.776 Base-Backbone interact. energy: -0.041 local terms energy: -141.658007 where: bonds (distance) C4'-P energy: -21.241 bonds (distance) P-C4' energy: -18.544 flat angles C4'-P-C4' energy: -32.313 flat angles P-C4'-P energy: -19.882 tors. eta vs tors. theta energy: -49.679 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -533.213658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.213658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.864075 (E_RNA) where: Base-Base interactions energy: -397.555 where: short stacking energy: -148.843 Base-Backbone interact. energy: 0.942 local terms energy: -137.252044 where: bonds (distance) C4'-P energy: -23.362 bonds (distance) P-C4' energy: -21.831 flat angles C4'-P-C4' energy: -27.869 flat angles P-C4'-P energy: -17.160 tors. eta vs tors. theta energy: -47.030 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -611.304900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.304900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.412736 (E_RNA) where: Base-Base interactions energy: -443.751 where: short stacking energy: -167.782 Base-Backbone interact. energy: -0.000 local terms energy: -168.112421 where: bonds (distance) C4'-P energy: -26.138 bonds (distance) P-C4' energy: -34.149 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -25.138 tors. eta vs tors. theta energy: -51.349 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.451 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -606.126337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.126337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.290548 (E_RNA) where: Base-Base interactions energy: -437.535 where: short stacking energy: -170.469 Base-Backbone interact. energy: -0.005 local terms energy: -168.750216 where: bonds (distance) C4'-P energy: -30.109 bonds (distance) P-C4' energy: -31.058 flat angles C4'-P-C4' energy: -30.193 flat angles P-C4'-P energy: -25.144 tors. eta vs tors. theta energy: -52.246 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -607.167417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.167417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.646398 (E_RNA) where: Base-Base interactions energy: -444.470 where: short stacking energy: -176.900 Base-Backbone interact. energy: -0.001 local terms energy: -163.175743 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -29.556 flat angles C4'-P-C4' energy: -33.631 flat angles P-C4'-P energy: -26.183 tors. eta vs tors. theta energy: -46.743 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -586.280413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.280413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.628624 (E_RNA) where: Base-Base interactions energy: -435.452 where: short stacking energy: -169.499 Base-Backbone interact. energy: -0.001 local terms energy: -151.289217 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -23.370 flat angles C4'-P-C4' energy: -30.005 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -50.567 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -580.316559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.316559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.512501 (E_RNA) where: Base-Base interactions energy: -426.385 where: short stacking energy: -159.434 Base-Backbone interact. energy: -0.000 local terms energy: -154.634888 where: bonds (distance) C4'-P energy: -26.916 bonds (distance) P-C4' energy: -23.006 flat angles C4'-P-C4' energy: -31.794 flat angles P-C4'-P energy: -24.437 tors. eta vs tors. theta energy: -48.481 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.508 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -569.593747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.593747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.118034 (E_RNA) where: Base-Base interactions energy: -420.455 where: short stacking energy: -159.916 Base-Backbone interact. energy: -0.001 local terms energy: -149.662143 where: bonds (distance) C4'-P energy: -23.984 bonds (distance) P-C4' energy: -23.111 flat angles C4'-P-C4' energy: -29.608 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -49.281 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -573.261239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.261239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.403217 (E_RNA) where: Base-Base interactions energy: -434.184 where: short stacking energy: -169.336 Base-Backbone interact. energy: -0.003 local terms energy: -141.683260 where: bonds (distance) C4'-P energy: -20.919 bonds (distance) P-C4' energy: -25.103 flat angles C4'-P-C4' energy: -29.152 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: -47.779 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.467 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -554.558463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.558463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.936868 (E_RNA) where: Base-Base interactions energy: -418.402 where: short stacking energy: -161.232 Base-Backbone interact. energy: -0.239 local terms energy: -137.663924 where: bonds (distance) C4'-P energy: -23.418 bonds (distance) P-C4' energy: -23.290 flat angles C4'-P-C4' energy: -27.824 flat angles P-C4'-P energy: -15.600 tors. eta vs tors. theta energy: -47.531 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.369 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -541.227193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.227193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.531453 (E_RNA) where: Base-Base interactions energy: -396.273 where: short stacking energy: -151.385 Base-Backbone interact. energy: -0.787 local terms energy: -144.471878 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -32.623 flat angles C4'-P-C4' energy: -25.911 flat angles P-C4'-P energy: -17.627 tors. eta vs tors. theta energy: -43.464 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -543.496654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.496654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.780730 (E_RNA) where: Base-Base interactions energy: -408.875 where: short stacking energy: -149.356 Base-Backbone interact. energy: 0.348 local terms energy: -135.254313 where: bonds (distance) C4'-P energy: -18.572 bonds (distance) P-C4' energy: -23.240 flat angles C4'-P-C4' energy: -25.665 flat angles P-C4'-P energy: -19.675 tors. eta vs tors. theta energy: -48.103 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -605.273873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.273873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.355124 (E_RNA) where: Base-Base interactions energy: -449.881 where: short stacking energy: -176.685 Base-Backbone interact. energy: -0.002 local terms energy: -157.290189 where: bonds (distance) C4'-P energy: -28.909 bonds (distance) P-C4' energy: -25.993 flat angles C4'-P-C4' energy: -31.574 flat angles P-C4'-P energy: -19.329 tors. eta vs tors. theta energy: -51.485 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.819 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -602.111149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.111149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.497561 (E_RNA) where: Base-Base interactions energy: -430.644 where: short stacking energy: -166.687 Base-Backbone interact. energy: -0.128 local terms energy: -172.234451 where: bonds (distance) C4'-P energy: -30.051 bonds (distance) P-C4' energy: -33.137 flat angles C4'-P-C4' energy: -35.789 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -49.195 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.509 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -608.461558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.461558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.507387 (E_RNA) where: Base-Base interactions energy: -437.346 where: short stacking energy: -168.436 Base-Backbone interact. energy: -0.001 local terms energy: -171.160936 where: bonds (distance) C4'-P energy: -28.688 bonds (distance) P-C4' energy: -29.207 flat angles C4'-P-C4' energy: -34.294 flat angles P-C4'-P energy: -27.276 tors. eta vs tors. theta energy: -51.696 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -601.795981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.795981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.015855 (E_RNA) where: Base-Base interactions energy: -438.126 where: short stacking energy: -170.294 Base-Backbone interact. energy: -0.001 local terms energy: -164.819234 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -28.734 flat angles C4'-P-C4' energy: -34.535 flat angles P-C4'-P energy: -27.225 tors. eta vs tors. theta energy: -50.053 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.930 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -574.869169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.869169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.144661 (E_RNA) where: Base-Base interactions energy: -432.411 where: short stacking energy: -167.986 Base-Backbone interact. energy: -0.039 local terms energy: -144.701134 where: bonds (distance) C4'-P energy: -23.294 bonds (distance) P-C4' energy: -24.121 flat angles C4'-P-C4' energy: -24.245 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -50.271 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.006 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -572.032777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.032777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.560160 (E_RNA) where: Base-Base interactions energy: -419.413 where: short stacking energy: -158.247 Base-Backbone interact. energy: -0.414 local terms energy: -154.447650 where: bonds (distance) C4'-P energy: -28.501 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -31.792 flat angles P-C4'-P energy: -20.818 tors. eta vs tors. theta energy: -49.874 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.714 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -566.537923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.537923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.067752 (E_RNA) where: Base-Base interactions energy: -417.678 where: short stacking energy: -165.593 Base-Backbone interact. energy: -0.001 local terms energy: -149.751515 where: bonds (distance) C4'-P energy: -25.116 bonds (distance) P-C4' energy: -20.598 flat angles C4'-P-C4' energy: -28.024 flat angles P-C4'-P energy: -25.207 tors. eta vs tors. theta energy: -50.807 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -557.732359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.732359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.213462 (E_RNA) where: Base-Base interactions energy: -424.489 where: short stacking energy: -161.340 Base-Backbone interact. energy: -0.001 local terms energy: -133.722979 where: bonds (distance) C4'-P energy: -21.829 bonds (distance) P-C4' energy: -21.573 flat angles C4'-P-C4' energy: -26.026 flat angles P-C4'-P energy: -16.973 tors. eta vs tors. theta energy: -47.323 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -555.581975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.581975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.138182 (E_RNA) where: Base-Base interactions energy: -416.379 where: short stacking energy: -159.813 Base-Backbone interact. energy: -0.006 local terms energy: -140.716515 where: bonds (distance) C4'-P energy: -20.100 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -28.615 flat angles P-C4'-P energy: -17.001 tors. eta vs tors. theta energy: -47.631 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.963 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -549.531090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.531090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.893198 (E_RNA) where: Base-Base interactions energy: -407.908 where: short stacking energy: -155.180 Base-Backbone interact. energy: -0.702 local terms energy: -141.446048 where: bonds (distance) C4'-P energy: -20.680 bonds (distance) P-C4' energy: -22.573 flat angles C4'-P-C4' energy: -29.719 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -46.308 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -612.718273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.718273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.110886 (E_RNA) where: Base-Base interactions energy: -448.881 where: short stacking energy: -174.410 Base-Backbone interact. energy: -0.000 local terms energy: -164.229454 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -31.713 flat angles C4'-P-C4' energy: -32.632 flat angles P-C4'-P energy: -25.751 tors. eta vs tors. theta energy: -49.223 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -603.591667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.591667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.656393 (E_RNA) where: Base-Base interactions energy: -444.672 where: short stacking energy: -172.704 Base-Backbone interact. energy: -0.001 local terms energy: -161.337818 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -24.639 flat angles C4'-P-C4' energy: -31.065 flat angles P-C4'-P energy: -27.199 tors. eta vs tors. theta energy: -51.227 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.354 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -598.324551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.324551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.432598 (E_RNA) where: Base-Base interactions energy: -441.866 where: short stacking energy: -171.124 Base-Backbone interact. energy: -0.001 local terms energy: -157.224365 where: bonds (distance) C4'-P energy: -25.019 bonds (distance) P-C4' energy: -29.137 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -24.119 tors. eta vs tors. theta energy: -48.970 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.659 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -596.135015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.135015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.415512 (E_RNA) where: Base-Base interactions energy: -437.201 where: short stacking energy: -167.918 Base-Backbone interact. energy: -0.082 local terms energy: -159.132421 where: bonds (distance) C4'-P energy: -30.057 bonds (distance) P-C4' energy: -26.845 flat angles C4'-P-C4' energy: -31.442 flat angles P-C4'-P energy: -19.615 tors. eta vs tors. theta energy: -51.173 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -574.684683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.684683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.858174 (E_RNA) where: Base-Base interactions energy: -418.864 where: short stacking energy: -161.765 Base-Backbone interact. energy: -0.011 local terms energy: -155.982963 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -28.447 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -23.278 tors. eta vs tors. theta energy: -47.401 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -573.947875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.947875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.274900 (E_RNA) where: Base-Base interactions energy: -432.085 where: short stacking energy: -170.154 Base-Backbone interact. energy: -0.004 local terms energy: -146.321343 where: bonds (distance) C4'-P energy: -18.845 bonds (distance) P-C4' energy: -24.451 flat angles C4'-P-C4' energy: -32.633 flat angles P-C4'-P energy: -19.662 tors. eta vs tors. theta energy: -50.732 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.136 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -567.699314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.699314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.378294 (E_RNA) where: Base-Base interactions energy: -422.369 where: short stacking energy: -162.541 Base-Backbone interact. energy: -0.003 local terms energy: -146.853205 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -22.145 flat angles C4'-P-C4' energy: -29.611 flat angles P-C4'-P energy: -23.138 tors. eta vs tors. theta energy: -48.442 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.846 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -551.658885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.658885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.118845 (E_RNA) where: Base-Base interactions energy: -407.194 where: short stacking energy: -157.396 Base-Backbone interact. energy: -0.007 local terms energy: -144.917418 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -27.791 flat angles C4'-P-C4' energy: -28.405 flat angles P-C4'-P energy: -18.806 tors. eta vs tors. theta energy: -46.128 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -536.978210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.978210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.324725 (E_RNA) where: Base-Base interactions energy: -396.568 where: short stacking energy: -153.327 Base-Backbone interact. energy: -0.002 local terms energy: -142.038647 where: bonds (distance) C4'-P energy: -26.577 bonds (distance) P-C4' energy: -20.448 flat angles C4'-P-C4' energy: -29.222 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -47.057 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.284 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -532.430531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.430531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.504520 (E_RNA) where: Base-Base interactions energy: -399.586 where: short stacking energy: -155.328 Base-Backbone interact. energy: -0.001 local terms energy: -135.917487 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -16.199 flat angles C4'-P-C4' energy: -28.660 flat angles P-C4'-P energy: -20.347 tors. eta vs tors. theta energy: -47.217 Dist. restrs. and SS energy: 3.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -610.208648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.208648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.424121 (E_RNA) where: Base-Base interactions energy: -437.792 where: short stacking energy: -167.837 Base-Backbone interact. energy: -0.292 local terms energy: -172.339899 where: bonds (distance) C4'-P energy: -29.887 bonds (distance) P-C4' energy: -32.750 flat angles C4'-P-C4' energy: -30.849 flat angles P-C4'-P energy: -28.496 tors. eta vs tors. theta energy: -50.357 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -606.735634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.735634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.044015 (E_RNA) where: Base-Base interactions energy: -440.256 where: short stacking energy: -168.362 Base-Backbone interact. energy: 0.763 local terms energy: -168.094667 where: bonds (distance) C4'-P energy: -24.803 bonds (distance) P-C4' energy: -29.855 flat angles C4'-P-C4' energy: -34.287 flat angles P-C4'-P energy: -27.664 tors. eta vs tors. theta energy: -51.486 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.543 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -596.712525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.712525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.169332 (E_RNA) where: Base-Base interactions energy: -438.222 where: short stacking energy: -171.077 Base-Backbone interact. energy: -0.004 local terms energy: -159.499272 where: bonds (distance) C4'-P energy: -27.685 bonds (distance) P-C4' energy: -26.493 flat angles C4'-P-C4' energy: -30.365 flat angles P-C4'-P energy: -24.622 tors. eta vs tors. theta energy: -50.335 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.556 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -596.965093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.965093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.145139 (E_RNA) where: Base-Base interactions energy: -432.694 where: short stacking energy: -173.508 Base-Backbone interact. energy: -0.000 local terms energy: -164.450788 where: bonds (distance) C4'-P energy: -27.797 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -34.121 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -52.419 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -570.566851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.566851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.726640 (E_RNA) where: Base-Base interactions energy: -426.242 where: short stacking energy: -167.559 Base-Backbone interact. energy: -0.003 local terms energy: -144.973595 where: bonds (distance) C4'-P energy: -24.689 bonds (distance) P-C4' energy: -18.156 flat angles C4'-P-C4' energy: -29.406 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -49.410 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.492 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -579.351973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.351973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.516456 (E_RNA) where: Base-Base interactions energy: -436.446 where: short stacking energy: -169.983 Base-Backbone interact. energy: -0.370 local terms energy: -142.699864 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -19.624 flat angles C4'-P-C4' energy: -29.824 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -49.945 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -578.887850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.887850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.997827 (E_RNA) where: Base-Base interactions energy: -427.921 where: short stacking energy: -164.397 Base-Backbone interact. energy: -0.001 local terms energy: -151.353470 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -27.954 flat angles P-C4'-P energy: -25.842 tors. eta vs tors. theta energy: -48.806 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -554.421260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.421260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.845615 (E_RNA) where: Base-Base interactions energy: -419.982 where: short stacking energy: -163.871 Base-Backbone interact. energy: -0.030 local terms energy: -134.833647 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -14.238 flat angles C4'-P-C4' energy: -28.638 flat angles P-C4'-P energy: -19.114 tors. eta vs tors. theta energy: -49.854 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -547.813752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.813752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.222306 (E_RNA) where: Base-Base interactions energy: -408.595 where: short stacking energy: -154.742 Base-Backbone interact. energy: -0.392 local terms energy: -139.979456 where: bonds (distance) C4'-P energy: -20.907 bonds (distance) P-C4' energy: -25.061 flat angles C4'-P-C4' energy: -26.301 flat angles P-C4'-P energy: -19.460 tors. eta vs tors. theta energy: -48.251 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.744 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -553.935698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.935698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.006546 (E_RNA) where: Base-Base interactions energy: -409.827 where: short stacking energy: -152.779 Base-Backbone interact. energy: -0.001 local terms energy: -144.178347 where: bonds (distance) C4'-P energy: -22.382 bonds (distance) P-C4' energy: -21.906 flat angles C4'-P-C4' energy: -31.860 flat angles P-C4'-P energy: -21.802 tors. eta vs tors. theta energy: -46.229 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -602.663025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.663025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.681723 (E_RNA) where: Base-Base interactions energy: -444.958 where: short stacking energy: -174.228 Base-Backbone interact. energy: -0.002 local terms energy: -157.722016 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -25.329 tors. eta vs tors. theta energy: -50.752 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -606.824103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.824103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.859117 (E_RNA) where: Base-Base interactions energy: -439.858 where: short stacking energy: -172.826 Base-Backbone interact. energy: -0.000 local terms energy: -167.000655 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -25.499 flat angles C4'-P-C4' energy: -35.664 flat angles P-C4'-P energy: -27.033 tors. eta vs tors. theta energy: -52.180 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -603.017851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.017851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.301139 (E_RNA) where: Base-Base interactions energy: -435.208 where: short stacking energy: -169.988 Base-Backbone interact. energy: -0.002 local terms energy: -168.429022 where: bonds (distance) C4'-P energy: -28.643 bonds (distance) P-C4' energy: -30.204 flat angles C4'-P-C4' energy: -36.239 flat angles P-C4'-P energy: -24.214 tors. eta vs tors. theta energy: -49.129 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -595.270063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.270063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.684495 (E_RNA) where: Base-Base interactions energy: -437.062 where: short stacking energy: -171.060 Base-Backbone interact. energy: -0.001 local terms energy: -158.621849 where: bonds (distance) C4'-P energy: -28.267 bonds (distance) P-C4' energy: -25.499 flat angles C4'-P-C4' energy: -31.951 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: -51.230 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -586.203043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.203043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.560027 (E_RNA) where: Base-Base interactions energy: -432.068 where: short stacking energy: -163.807 Base-Backbone interact. energy: -0.001 local terms energy: -154.490127 where: bonds (distance) C4'-P energy: -25.930 bonds (distance) P-C4' energy: -25.163 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -21.006 tors. eta vs tors. theta energy: -50.516 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -562.288927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.288927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.627540 (E_RNA) where: Base-Base interactions energy: -413.666 where: short stacking energy: -155.911 Base-Backbone interact. energy: -0.292 local terms energy: -148.669158 where: bonds (distance) C4'-P energy: -25.269 bonds (distance) P-C4' energy: -31.214 flat angles C4'-P-C4' energy: -22.318 flat angles P-C4'-P energy: -20.909 tors. eta vs tors. theta energy: -48.959 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -549.460712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.460712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.759326 (E_RNA) where: Base-Base interactions energy: -412.374 where: short stacking energy: -163.949 Base-Backbone interact. energy: -0.544 local terms energy: -136.841412 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -20.088 flat angles C4'-P-C4' energy: -27.577 flat angles P-C4'-P energy: -17.335 tors. eta vs tors. theta energy: -48.712 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -566.537866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.537866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.845256 (E_RNA) where: Base-Base interactions energy: -424.919 where: short stacking energy: -163.291 Base-Backbone interact. energy: -0.128 local terms energy: -142.476972 where: bonds (distance) C4'-P energy: -22.099 bonds (distance) P-C4' energy: -24.727 flat angles C4'-P-C4' energy: -25.228 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -47.005 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.679 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -551.445364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.445364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.658496 (E_RNA) where: Base-Base interactions energy: -402.997 where: short stacking energy: -155.564 Base-Backbone interact. energy: -0.024 local terms energy: -148.637442 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -28.112 flat angles C4'-P-C4' energy: -22.695 flat angles P-C4'-P energy: -21.227 tors. eta vs tors. theta energy: -52.149 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -540.384135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.384135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.435593 (E_RNA) where: Base-Base interactions energy: -402.052 where: short stacking energy: -149.908 Base-Backbone interact. energy: -0.250 local terms energy: -138.133942 where: bonds (distance) C4'-P energy: -19.761 bonds (distance) P-C4' energy: -27.330 flat angles C4'-P-C4' energy: -26.704 flat angles P-C4'-P energy: -17.356 tors. eta vs tors. theta energy: -46.983 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -606.536257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.536257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.681177 (E_RNA) where: Base-Base interactions energy: -446.594 where: short stacking energy: -174.512 Base-Backbone interact. energy: -0.004 local terms energy: -160.158980 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -27.939 flat angles C4'-P-C4' energy: -32.540 flat angles P-C4'-P energy: -23.281 tors. eta vs tors. theta energy: -50.491 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -606.305276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.305276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.483033 (E_RNA) where: Base-Base interactions energy: -434.010 where: short stacking energy: -168.556 Base-Backbone interact. energy: -0.042 local terms energy: -172.430784 where: bonds (distance) C4'-P energy: -27.118 bonds (distance) P-C4' energy: -31.836 flat angles C4'-P-C4' energy: -32.954 flat angles P-C4'-P energy: -28.875 tors. eta vs tors. theta energy: -51.647 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -602.008770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.008770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.097832 (E_RNA) where: Base-Base interactions energy: -440.534 where: short stacking energy: -169.375 Base-Backbone interact. energy: -0.450 local terms energy: -161.341934 where: bonds (distance) C4'-P energy: -25.139 bonds (distance) P-C4' energy: -28.952 flat angles C4'-P-C4' energy: -32.101 flat angles P-C4'-P energy: -26.190 tors. eta vs tors. theta energy: -48.960 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -587.865731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.865731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.964418 (E_RNA) where: Base-Base interactions energy: -430.315 where: short stacking energy: -160.789 Base-Backbone interact. energy: -0.001 local terms energy: -157.648417 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -25.181 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -27.574 tors. eta vs tors. theta energy: -49.020 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -593.187336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.187336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.391674 (E_RNA) where: Base-Base interactions energy: -439.129 where: short stacking energy: -169.182 Base-Backbone interact. energy: -0.003 local terms energy: -155.133727 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -25.721 flat angles C4'-P-C4' energy: -29.553 flat angles P-C4'-P energy: -26.122 tors. eta vs tors. theta energy: -50.387 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.874 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -567.350335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.350335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.887282 (E_RNA) where: Base-Base interactions energy: -412.399 where: short stacking energy: -154.264 Base-Backbone interact. energy: -0.304 local terms energy: -155.184798 where: bonds (distance) C4'-P energy: -29.414 bonds (distance) P-C4' energy: -31.918 flat angles C4'-P-C4' energy: -23.798 flat angles P-C4'-P energy: -25.109 tors. eta vs tors. theta energy: -44.945 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -558.480394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.480394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.893302 (E_RNA) where: Base-Base interactions energy: -411.703 where: short stacking energy: -156.995 Base-Backbone interact. energy: -0.413 local terms energy: -146.777633 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -28.740 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -47.828 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -552.894057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.894057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.226936 (E_RNA) where: Base-Base interactions energy: -408.507 where: short stacking energy: -153.251 Base-Backbone interact. energy: -0.003 local terms energy: -145.388246 where: bonds (distance) C4'-P energy: -21.961 bonds (distance) P-C4' energy: -23.829 flat angles C4'-P-C4' energy: -34.612 flat angles P-C4'-P energy: -18.162 tors. eta vs tors. theta energy: -46.825 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.671 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -556.103282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.103282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.781371 (E_RNA) where: Base-Base interactions energy: -416.508 where: short stacking energy: -163.643 Base-Backbone interact. energy: -0.000 local terms energy: -140.272863 where: bonds (distance) C4'-P energy: -18.478 bonds (distance) P-C4' energy: -21.062 flat angles C4'-P-C4' energy: -31.586 flat angles P-C4'-P energy: -20.795 tors. eta vs tors. theta energy: -48.352 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -532.789732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.789732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.303371 (E_RNA) where: Base-Base interactions energy: -394.907 where: short stacking energy: -152.066 Base-Backbone interact. energy: 1.115 local terms energy: -139.511824 where: bonds (distance) C4'-P energy: -22.377 bonds (distance) P-C4' energy: -21.945 flat angles C4'-P-C4' energy: -26.341 flat angles P-C4'-P energy: -21.373 tors. eta vs tors. theta energy: -47.475 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -596.761418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.761418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.814892 (E_RNA) where: Base-Base interactions energy: -443.449 where: short stacking energy: -169.519 Base-Backbone interact. energy: -0.001 local terms energy: -153.365003 where: bonds (distance) C4'-P energy: -25.081 bonds (distance) P-C4' energy: -23.699 flat angles C4'-P-C4' energy: -33.172 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -49.828 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -610.280750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.280750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.474410 (E_RNA) where: Base-Base interactions energy: -440.730 where: short stacking energy: -170.118 Base-Backbone interact. energy: -0.002 local terms energy: -169.741961 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -29.442 flat angles C4'-P-C4' energy: -38.277 flat angles P-C4'-P energy: -24.858 tors. eta vs tors. theta energy: -51.755 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -595.898717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.898717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.172042 (E_RNA) where: Base-Base interactions energy: -438.524 where: short stacking energy: -174.492 Base-Backbone interact. energy: -0.001 local terms energy: -157.647383 where: bonds (distance) C4'-P energy: -21.069 bonds (distance) P-C4' energy: -30.869 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -25.481 tors. eta vs tors. theta energy: -48.603 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -589.254985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.254985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.359513 (E_RNA) where: Base-Base interactions energy: -431.969 where: short stacking energy: -165.039 Base-Backbone interact. energy: -0.737 local terms energy: -156.724212 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -30.276 flat angles C4'-P-C4' energy: -28.134 flat angles P-C4'-P energy: -23.828 tors. eta vs tors. theta energy: -49.783 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -574.881090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.881090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.196778 (E_RNA) where: Base-Base interactions energy: -420.199 where: short stacking energy: -154.663 Base-Backbone interact. energy: -0.016 local terms energy: -155.712136 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -30.102 flat angles C4'-P-C4' energy: -28.829 flat angles P-C4'-P energy: -23.315 tors. eta vs tors. theta energy: -47.124 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.731 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -583.700355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.700355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.538783 (E_RNA) where: Base-Base interactions energy: -420.244 where: short stacking energy: -166.038 Base-Backbone interact. energy: -0.000 local terms energy: -164.293980 where: bonds (distance) C4'-P energy: -28.495 bonds (distance) P-C4' energy: -28.889 flat angles C4'-P-C4' energy: -30.731 flat angles P-C4'-P energy: -26.444 tors. eta vs tors. theta energy: -49.734 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -570.009428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.009428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.326768 (E_RNA) where: Base-Base interactions energy: -426.112 where: short stacking energy: -161.342 Base-Backbone interact. energy: -0.015 local terms energy: -144.200508 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -20.384 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -48.816 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -540.373195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.373195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.812957 (E_RNA) where: Base-Base interactions energy: -405.677 where: short stacking energy: -155.408 Base-Backbone interact. energy: -0.790 local terms energy: -134.346673 where: bonds (distance) C4'-P energy: -19.123 bonds (distance) P-C4' energy: -25.853 flat angles C4'-P-C4' energy: -24.277 flat angles P-C4'-P energy: -17.620 tors. eta vs tors. theta energy: -47.474 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -556.451567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.451567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.697453 (E_RNA) where: Base-Base interactions energy: -414.170 where: short stacking energy: -161.367 Base-Backbone interact. energy: -0.043 local terms energy: -142.484062 where: bonds (distance) C4'-P energy: -18.533 bonds (distance) P-C4' energy: -26.674 flat angles C4'-P-C4' energy: -26.191 flat angles P-C4'-P energy: -23.805 tors. eta vs tors. theta energy: -47.282 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -560.794179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.794179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.746826 (E_RNA) where: Base-Base interactions energy: -409.189 where: short stacking energy: -159.997 Base-Backbone interact. energy: -0.001 local terms energy: -152.557613 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -27.233 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -19.512 tors. eta vs tors. theta energy: -47.499 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -596.947087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.947087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.254968 (E_RNA) where: Base-Base interactions energy: -430.333 where: short stacking energy: -167.672 Base-Backbone interact. energy: -0.590 local terms energy: -166.331755 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -30.769 flat angles C4'-P-C4' energy: -33.919 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -51.060 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -599.111441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.111441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.302715 (E_RNA) where: Base-Base interactions energy: -445.964 where: short stacking energy: -172.203 Base-Backbone interact. energy: -0.002 local terms energy: -153.336707 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -23.264 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -49.332 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -598.112555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.112555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.160061 (E_RNA) where: Base-Base interactions energy: -444.562 where: short stacking energy: -165.684 Base-Backbone interact. energy: -0.001 local terms energy: -153.597608 where: bonds (distance) C4'-P energy: -24.114 bonds (distance) P-C4' energy: -29.045 flat angles C4'-P-C4' energy: -30.880 flat angles P-C4'-P energy: -21.786 tors. eta vs tors. theta energy: -47.774 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -580.593234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.593234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.912010 (E_RNA) where: Base-Base interactions energy: -428.400 where: short stacking energy: -165.936 Base-Backbone interact. energy: -0.052 local terms energy: -152.460261 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -25.771 flat angles C4'-P-C4' energy: -29.225 flat angles P-C4'-P energy: -24.538 tors. eta vs tors. theta energy: -48.264 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -581.842423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.842423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.694525 (E_RNA) where: Base-Base interactions energy: -433.880 where: short stacking energy: -173.400 Base-Backbone interact. energy: -0.163 local terms energy: -148.651604 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -20.796 flat angles C4'-P-C4' energy: -29.818 flat angles P-C4'-P energy: -25.418 tors. eta vs tors. theta energy: -51.118 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -578.229528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.229528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.613761 (E_RNA) where: Base-Base interactions energy: -422.030 where: short stacking energy: -162.329 Base-Backbone interact. energy: -0.005 local terms energy: -156.950603 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -29.027 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -48.580 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -572.122874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.122874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.323374 (E_RNA) where: Base-Base interactions energy: -421.433 where: short stacking energy: -161.226 Base-Backbone interact. energy: -0.008 local terms energy: -150.882009 where: bonds (distance) C4'-P energy: -28.590 bonds (distance) P-C4' energy: -22.730 flat angles C4'-P-C4' energy: -28.955 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -48.299 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -573.300137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.300137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.073806 (E_RNA) where: Base-Base interactions energy: -413.972 where: short stacking energy: -166.278 Base-Backbone interact. energy: -0.002 local terms energy: -160.099917 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -34.029 flat angles C4'-P-C4' energy: -32.138 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -49.712 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -538.231017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.231017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.933690 (E_RNA) where: Base-Base interactions energy: -404.687 where: short stacking energy: -152.492 Base-Backbone interact. energy: -0.291 local terms energy: -133.955984 where: bonds (distance) C4'-P energy: -21.787 bonds (distance) P-C4' energy: -13.620 flat angles C4'-P-C4' energy: -26.677 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -49.183 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -546.749098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.749098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.271091 (E_RNA) where: Base-Base interactions energy: -416.715 where: short stacking energy: -159.575 Base-Backbone interact. energy: -0.005 local terms energy: -130.551532 where: bonds (distance) C4'-P energy: -13.320 bonds (distance) P-C4' energy: -30.908 flat angles C4'-P-C4' energy: -25.849 flat angles P-C4'-P energy: -15.782 tors. eta vs tors. theta energy: -44.693 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -604.924077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.924077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.130508 (E_RNA) where: Base-Base interactions energy: -437.358 where: short stacking energy: -168.887 Base-Backbone interact. energy: -0.005 local terms energy: -167.767339 where: bonds (distance) C4'-P energy: -28.605 bonds (distance) P-C4' energy: -32.355 flat angles C4'-P-C4' energy: -33.751 flat angles P-C4'-P energy: -21.825 tors. eta vs tors. theta energy: -51.231 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -597.558687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.558687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.663697 (E_RNA) where: Base-Base interactions energy: -440.042 where: short stacking energy: -169.958 Base-Backbone interact. energy: -0.003 local terms energy: -157.618879 where: bonds (distance) C4'-P energy: -26.178 bonds (distance) P-C4' energy: -25.857 flat angles C4'-P-C4' energy: -32.057 flat angles P-C4'-P energy: -25.419 tors. eta vs tors. theta energy: -48.108 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -594.240130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.240130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.857146 (E_RNA) where: Base-Base interactions energy: -437.742 where: short stacking energy: -172.893 Base-Backbone interact. energy: -0.002 local terms energy: -157.113096 where: bonds (distance) C4'-P energy: -27.571 bonds (distance) P-C4' energy: -26.907 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -23.404 tors. eta vs tors. theta energy: -49.497 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -586.939512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.939512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.020069 (E_RNA) where: Base-Base interactions energy: -437.322 where: short stacking energy: -169.344 Base-Backbone interact. energy: -0.015 local terms energy: -149.702253 where: bonds (distance) C4'-P energy: -20.719 bonds (distance) P-C4' energy: -24.373 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -24.330 tors. eta vs tors. theta energy: -48.626 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -577.893380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.893380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.015982 (E_RNA) where: Base-Base interactions energy: -432.009 where: short stacking energy: -167.057 Base-Backbone interact. energy: -0.006 local terms energy: -146.001027 where: bonds (distance) C4'-P energy: -29.506 bonds (distance) P-C4' energy: -25.137 flat angles C4'-P-C4' energy: -24.938 flat angles P-C4'-P energy: -19.130 tors. eta vs tors. theta energy: -47.290 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -577.533330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.533330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.854052 (E_RNA) where: Base-Base interactions energy: -424.233 where: short stacking energy: -165.878 Base-Backbone interact. energy: -0.002 local terms energy: -155.366257 where: bonds (distance) C4'-P energy: -30.257 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -29.903 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -47.821 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.747 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -571.034538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.034538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.324081 (E_RNA) where: Base-Base interactions energy: -423.331 where: short stacking energy: -163.086 Base-Backbone interact. energy: -0.002 local terms energy: -147.991061 where: bonds (distance) C4'-P energy: -22.975 bonds (distance) P-C4' energy: -22.883 flat angles C4'-P-C4' energy: -33.922 flat angles P-C4'-P energy: -19.535 tors. eta vs tors. theta energy: -48.676 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -566.339872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.339872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.141268 (E_RNA) where: Base-Base interactions energy: -427.250 where: short stacking energy: -168.164 Base-Backbone interact. energy: -0.001 local terms energy: -139.889707 where: bonds (distance) C4'-P energy: -19.967 bonds (distance) P-C4' energy: -29.972 flat angles C4'-P-C4' energy: -24.126 flat angles P-C4'-P energy: -17.768 tors. eta vs tors. theta energy: -48.057 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -554.434627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.434627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.832150 (E_RNA) where: Base-Base interactions energy: -424.278 where: short stacking energy: -162.669 Base-Backbone interact. energy: -0.004 local terms energy: -130.550248 where: bonds (distance) C4'-P energy: -16.316 bonds (distance) P-C4' energy: -22.600 flat angles C4'-P-C4' energy: -29.418 flat angles P-C4'-P energy: -15.600 tors. eta vs tors. theta energy: -46.617 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -525.512395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.512395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.390744 (E_RNA) where: Base-Base interactions energy: -399.006 where: short stacking energy: -152.564 Base-Backbone interact. energy: -0.002 local terms energy: -127.383125 where: bonds (distance) C4'-P energy: -20.803 bonds (distance) P-C4' energy: -14.961 flat angles C4'-P-C4' energy: -28.823 flat angles P-C4'-P energy: -15.323 tors. eta vs tors. theta energy: -47.473 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -607.641105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.641105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.882982 (E_RNA) where: Base-Base interactions energy: -448.245 where: short stacking energy: -174.297 Base-Backbone interact. energy: -0.001 local terms energy: -159.637322 where: bonds (distance) C4'-P energy: -27.852 bonds (distance) P-C4' energy: -22.682 flat angles C4'-P-C4' energy: -34.002 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -50.784 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -595.238223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.238223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.491671 (E_RNA) where: Base-Base interactions energy: -435.491 where: short stacking energy: -166.598 Base-Backbone interact. energy: -0.127 local terms energy: -159.873701 where: bonds (distance) C4'-P energy: -33.066 bonds (distance) P-C4' energy: -24.231 flat angles C4'-P-C4' energy: -30.831 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -49.008 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -600.942220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.942220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.328666 (E_RNA) where: Base-Base interactions energy: -434.828 where: short stacking energy: -165.613 Base-Backbone interact. energy: -0.005 local terms energy: -166.496306 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -29.583 flat angles C4'-P-C4' energy: -36.550 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -51.640 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -576.528015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.528015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.724563 (E_RNA) where: Base-Base interactions energy: -420.523 where: short stacking energy: -162.096 Base-Backbone interact. energy: -0.006 local terms energy: -156.195396 where: bonds (distance) C4'-P energy: -20.491 bonds (distance) P-C4' energy: -31.827 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -25.150 tors. eta vs tors. theta energy: -46.699 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -585.069140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.069140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.318336 (E_RNA) where: Base-Base interactions energy: -430.580 where: short stacking energy: -163.390 Base-Backbone interact. energy: -0.037 local terms energy: -154.700595 where: bonds (distance) C4'-P energy: -27.268 bonds (distance) P-C4' energy: -25.843 flat angles C4'-P-C4' energy: -27.744 flat angles P-C4'-P energy: -25.457 tors. eta vs tors. theta energy: -48.387 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -578.159085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.159085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.317045 (E_RNA) where: Base-Base interactions energy: -428.114 where: short stacking energy: -167.535 Base-Backbone interact. energy: -0.632 local terms energy: -149.655216 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -28.690 flat angles C4'-P-C4' energy: -26.913 flat angles P-C4'-P energy: -21.934 tors. eta vs tors. theta energy: -48.500 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -565.209295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.209295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.043262 (E_RNA) where: Base-Base interactions energy: -421.055 where: short stacking energy: -164.630 Base-Backbone interact. energy: -0.127 local terms energy: -144.860456 where: bonds (distance) C4'-P energy: -22.116 bonds (distance) P-C4' energy: -25.112 flat angles C4'-P-C4' energy: -26.166 flat angles P-C4'-P energy: -22.338 tors. eta vs tors. theta energy: -49.128 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -559.593179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.593179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.840942 (E_RNA) where: Base-Base interactions energy: -419.133 where: short stacking energy: -164.062 Base-Backbone interact. energy: -0.042 local terms energy: -140.666100 where: bonds (distance) C4'-P energy: -17.674 bonds (distance) P-C4' energy: -29.366 flat angles C4'-P-C4' energy: -25.460 flat angles P-C4'-P energy: -17.872 tors. eta vs tors. theta energy: -50.294 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -558.436600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.436600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.670066 (E_RNA) where: Base-Base interactions energy: -418.791 where: short stacking energy: -158.563 Base-Backbone interact. energy: -0.001 local terms energy: -139.878446 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -15.833 flat angles C4'-P-C4' energy: -29.452 flat angles P-C4'-P energy: -20.435 tors. eta vs tors. theta energy: -49.520 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -534.183801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.183801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.494582 (E_RNA) where: Base-Base interactions energy: -401.221 where: short stacking energy: -150.542 Base-Backbone interact. energy: -0.033 local terms energy: -133.240820 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -26.171 flat angles C4'-P-C4' energy: -26.016 flat angles P-C4'-P energy: -10.067 tors. eta vs tors. theta energy: -48.850 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -599.665169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.665169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.898617 (E_RNA) where: Base-Base interactions energy: -435.568 where: short stacking energy: -166.815 Base-Backbone interact. energy: -0.005 local terms energy: -164.326428 where: bonds (distance) C4'-P energy: -31.563 bonds (distance) P-C4' energy: -29.480 flat angles C4'-P-C4' energy: -30.099 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -50.495 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -598.396938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.396938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.665151 (E_RNA) where: Base-Base interactions energy: -440.991 where: short stacking energy: -169.100 Base-Backbone interact. energy: -0.413 local terms energy: -157.261620 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -23.371 flat angles C4'-P-C4' energy: -34.184 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -50.168 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -598.501481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.501481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.605790 (E_RNA) where: Base-Base interactions energy: -439.315 where: short stacking energy: -169.992 Base-Backbone interact. energy: -0.281 local terms energy: -159.010273 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -24.365 flat angles C4'-P-C4' energy: -33.086 flat angles P-C4'-P energy: -27.312 tors. eta vs tors. theta energy: -50.385 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -583.095622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.095622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.272816 (E_RNA) where: Base-Base interactions energy: -432.463 where: short stacking energy: -167.251 Base-Backbone interact. energy: -0.001 local terms energy: -150.809279 where: bonds (distance) C4'-P energy: -19.299 bonds (distance) P-C4' energy: -29.374 flat angles C4'-P-C4' energy: -30.101 flat angles P-C4'-P energy: -22.232 tors. eta vs tors. theta energy: -49.804 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -580.269307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.269307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.417919 (E_RNA) where: Base-Base interactions energy: -424.572 where: short stacking energy: -167.254 Base-Backbone interact. energy: -0.061 local terms energy: -155.784468 where: bonds (distance) C4'-P energy: -16.502 bonds (distance) P-C4' energy: -31.279 flat angles C4'-P-C4' energy: -34.992 flat angles P-C4'-P energy: -22.558 tors. eta vs tors. theta energy: -50.453 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -577.961775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.961775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.141754 (E_RNA) where: Base-Base interactions energy: -430.330 where: short stacking energy: -164.175 Base-Backbone interact. energy: -0.009 local terms energy: -148.689220 where: bonds (distance) C4'-P energy: -27.646 bonds (distance) P-C4' energy: -25.279 flat angles C4'-P-C4' energy: -27.278 flat angles P-C4'-P energy: -19.483 tors. eta vs tors. theta energy: -49.003 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.886 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -562.000514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.000514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.695619 (E_RNA) where: Base-Base interactions energy: -414.145 where: short stacking energy: -158.650 Base-Backbone interact. energy: -0.020 local terms energy: -148.530614 where: bonds (distance) C4'-P energy: -22.181 bonds (distance) P-C4' energy: -26.253 flat angles C4'-P-C4' energy: -29.609 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -47.379 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -573.821569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.821569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.996029 (E_RNA) where: Base-Base interactions energy: -430.475 where: short stacking energy: -166.346 Base-Backbone interact. energy: -0.002 local terms energy: -144.825592 where: bonds (distance) C4'-P energy: -20.137 bonds (distance) P-C4' energy: -21.988 flat angles C4'-P-C4' energy: -27.784 flat angles P-C4'-P energy: -24.890 tors. eta vs tors. theta energy: -50.027 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.307 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -550.403796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.403796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.493317 (E_RNA) where: Base-Base interactions energy: -417.986 where: short stacking energy: -155.186 Base-Backbone interact. energy: -0.635 local terms energy: -131.872597 where: bonds (distance) C4'-P energy: -17.151 bonds (distance) P-C4' energy: -17.558 flat angles C4'-P-C4' energy: -26.919 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -50.489 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -525.514463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.514463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.089859 (E_RNA) where: Base-Base interactions energy: -403.346 where: short stacking energy: -157.570 Base-Backbone interact. energy: -0.004 local terms energy: -122.739709 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -19.256 flat angles C4'-P-C4' energy: -18.428 flat angles P-C4'-P energy: -17.369 tors. eta vs tors. theta energy: -45.638 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -598.539028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.539028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.569810 (E_RNA) where: Base-Base interactions energy: -445.617 where: short stacking energy: -172.081 Base-Backbone interact. energy: -0.026 local terms energy: -152.926736 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -28.052 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -19.411 tors. eta vs tors. theta energy: -48.384 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -607.163883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.163883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.298645 (E_RNA) where: Base-Base interactions energy: -441.869 where: short stacking energy: -171.391 Base-Backbone interact. energy: -0.000 local terms energy: -165.429140 where: bonds (distance) C4'-P energy: -28.798 bonds (distance) P-C4' energy: -25.148 flat angles C4'-P-C4' energy: -33.413 flat angles P-C4'-P energy: -26.894 tors. eta vs tors. theta energy: -51.177 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -614.513190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.513190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.636309 (E_RNA) where: Base-Base interactions energy: -450.161 where: short stacking energy: -175.871 Base-Backbone interact. energy: -0.125 local terms energy: -164.351008 where: bonds (distance) C4'-P energy: -28.008 bonds (distance) P-C4' energy: -28.618 flat angles C4'-P-C4' energy: -35.054 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -51.195 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -573.895346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.895346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.008960 (E_RNA) where: Base-Base interactions energy: -422.450 where: short stacking energy: -158.531 Base-Backbone interact. energy: -0.003 local terms energy: -151.555991 where: bonds (distance) C4'-P energy: -21.344 bonds (distance) P-C4' energy: -28.982 flat angles C4'-P-C4' energy: -27.135 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -49.824 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -582.583822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.583822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.058557 (E_RNA) where: Base-Base interactions energy: -425.266 where: short stacking energy: -168.689 Base-Backbone interact. energy: -0.001 local terms energy: -157.790999 where: bonds (distance) C4'-P energy: -28.176 bonds (distance) P-C4' energy: -23.457 flat angles C4'-P-C4' energy: -29.445 flat angles P-C4'-P energy: -25.812 tors. eta vs tors. theta energy: -50.901 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -580.497440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.497440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.917959 (E_RNA) where: Base-Base interactions energy: -428.166 where: short stacking energy: -166.179 Base-Backbone interact. energy: -0.159 local terms energy: -154.966425 where: bonds (distance) C4'-P energy: -21.986 bonds (distance) P-C4' energy: -26.106 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -24.655 tors. eta vs tors. theta energy: -50.421 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.373 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -569.489822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.489822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.772840 (E_RNA) where: Base-Base interactions energy: -422.584 where: short stacking energy: -162.275 Base-Backbone interact. energy: 0.035 local terms energy: -147.224368 where: bonds (distance) C4'-P energy: -19.014 bonds (distance) P-C4' energy: -29.002 flat angles C4'-P-C4' energy: -29.455 flat angles P-C4'-P energy: -20.099 tors. eta vs tors. theta energy: -49.656 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -575.121855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.121855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.240370 (E_RNA) where: Base-Base interactions energy: -427.826 where: short stacking energy: -162.265 Base-Backbone interact. energy: -0.003 local terms energy: -147.411389 where: bonds (distance) C4'-P energy: -27.422 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -27.381 flat angles P-C4'-P energy: -18.637 tors. eta vs tors. theta energy: -48.485 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -562.644055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.644055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.905928 (E_RNA) where: Base-Base interactions energy: -415.232 where: short stacking energy: -155.295 Base-Backbone interact. energy: -0.001 local terms energy: -147.672407 where: bonds (distance) C4'-P energy: -18.358 bonds (distance) P-C4' energy: -30.559 flat angles C4'-P-C4' energy: -30.099 flat angles P-C4'-P energy: -18.713 tors. eta vs tors. theta energy: -49.942 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -533.075606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.075606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.039015 (E_RNA) where: Base-Base interactions energy: -393.772 where: short stacking energy: -154.069 Base-Backbone interact. energy: -0.004 local terms energy: -140.262465 where: bonds (distance) C4'-P energy: -15.758 bonds (distance) P-C4' energy: -24.268 flat angles C4'-P-C4' energy: -29.687 flat angles P-C4'-P energy: -22.329 tors. eta vs tors. theta energy: -48.221 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -611.542826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.542826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.698281 (E_RNA) where: Base-Base interactions energy: -447.076 where: short stacking energy: -172.868 Base-Backbone interact. energy: 0.086 local terms energy: -164.708662 where: bonds (distance) C4'-P energy: -30.177 bonds (distance) P-C4' energy: -23.216 flat angles C4'-P-C4' energy: -33.446 flat angles P-C4'-P energy: -25.319 tors. eta vs tors. theta energy: -52.551 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -591.013421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.013421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.144178 (E_RNA) where: Base-Base interactions energy: -432.228 where: short stacking energy: -163.431 Base-Backbone interact. energy: -0.306 local terms energy: -158.610368 where: bonds (distance) C4'-P energy: -25.975 bonds (distance) P-C4' energy: -29.390 flat angles C4'-P-C4' energy: -29.487 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -51.195 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -580.650410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.650410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.755325 (E_RNA) where: Base-Base interactions energy: -424.174 where: short stacking energy: -167.201 Base-Backbone interact. energy: -0.576 local terms energy: -156.157088 where: bonds (distance) C4'-P energy: -23.923 bonds (distance) P-C4' energy: -30.534 flat angles C4'-P-C4' energy: -28.063 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -50.600 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -595.251167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.251167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.594595 (E_RNA) where: Base-Base interactions energy: -432.500 where: short stacking energy: -167.435 Base-Backbone interact. energy: -0.000 local terms energy: -163.094666 where: bonds (distance) C4'-P energy: -31.802 bonds (distance) P-C4' energy: -28.777 flat angles C4'-P-C4' energy: -29.464 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -51.354 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -581.239850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.239850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.479084 (E_RNA) where: Base-Base interactions energy: -429.621 where: short stacking energy: -162.586 Base-Backbone interact. energy: -0.013 local terms energy: -151.845824 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -24.907 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -21.914 tors. eta vs tors. theta energy: -50.834 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -566.623116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.623116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.905821 (E_RNA) where: Base-Base interactions energy: -426.830 where: short stacking energy: -160.619 Base-Backbone interact. energy: -0.001 local terms energy: -140.075069 where: bonds (distance) C4'-P energy: -18.324 bonds (distance) P-C4' energy: -18.195 flat angles C4'-P-C4' energy: -29.651 flat angles P-C4'-P energy: -25.825 tors. eta vs tors. theta energy: -48.080 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -586.741559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.741559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.844939 (E_RNA) where: Base-Base interactions energy: -428.209 where: short stacking energy: -163.670 Base-Backbone interact. energy: -0.001 local terms energy: -158.635438 where: bonds (distance) C4'-P energy: -25.020 bonds (distance) P-C4' energy: -27.067 flat angles C4'-P-C4' energy: -31.971 flat angles P-C4'-P energy: -24.900 tors. eta vs tors. theta energy: -49.677 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -565.359879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.359879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.839856 (E_RNA) where: Base-Base interactions energy: -412.777 where: short stacking energy: -155.938 Base-Backbone interact. energy: -0.297 local terms energy: -152.766025 where: bonds (distance) C4'-P energy: -17.711 bonds (distance) P-C4' energy: -29.820 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -49.446 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -554.434822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.434822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.612225 (E_RNA) where: Base-Base interactions energy: -405.670 where: short stacking energy: -150.291 Base-Backbone interact. energy: -0.001 local terms energy: -149.025461 where: bonds (distance) C4'-P energy: -25.416 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -27.498 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -48.229 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -535.080131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.080131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.546949 (E_RNA) where: Base-Base interactions energy: -397.745 where: short stacking energy: -151.619 Base-Backbone interact. energy: -0.248 local terms energy: -137.553768 where: bonds (distance) C4'-P energy: -21.270 bonds (distance) P-C4' energy: -21.548 flat angles C4'-P-C4' energy: -27.625 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -45.693 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -610.553780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.553780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.694342 (E_RNA) where: Base-Base interactions energy: -455.245 where: short stacking energy: -177.109 Base-Backbone interact. energy: -0.000 local terms energy: -155.941577 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -29.039 flat angles C4'-P-C4' energy: -32.630 flat angles P-C4'-P energy: -20.885 tors. eta vs tors. theta energy: -51.689 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.492 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -603.283699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.283699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.484564 (E_RNA) where: Base-Base interactions energy: -439.631 where: short stacking energy: -172.479 Base-Backbone interact. energy: -0.001 local terms energy: -163.852488 where: bonds (distance) C4'-P energy: -25.260 bonds (distance) P-C4' energy: -31.015 flat angles C4'-P-C4' energy: -32.109 flat angles P-C4'-P energy: -27.910 tors. eta vs tors. theta energy: -47.559 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -592.460143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.460143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.618661 (E_RNA) where: Base-Base interactions energy: -435.660 where: short stacking energy: -168.114 Base-Backbone interact. energy: -0.240 local terms energy: -157.151703 where: bonds (distance) C4'-P energy: -24.563 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -22.020 tors. eta vs tors. theta energy: -50.917 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -608.665293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.665293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.695991 (E_RNA) where: Base-Base interactions energy: -446.035 where: short stacking energy: -169.311 Base-Backbone interact. energy: -0.000 local terms energy: -163.128267 where: bonds (distance) C4'-P energy: -28.605 bonds (distance) P-C4' energy: -26.440 flat angles C4'-P-C4' energy: -31.915 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -51.867 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.468 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -578.041969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.041969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.167190 (E_RNA) where: Base-Base interactions energy: -434.066 where: short stacking energy: -172.493 Base-Backbone interact. energy: -0.291 local terms energy: -143.810747 where: bonds (distance) C4'-P energy: -23.819 bonds (distance) P-C4' energy: -19.835 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -18.340 tors. eta vs tors. theta energy: -50.424 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -572.656639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.656639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.773977 (E_RNA) where: Base-Base interactions energy: -420.808 where: short stacking energy: -155.125 Base-Backbone interact. energy: -0.017 local terms energy: -151.948890 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -27.516 flat angles C4'-P-C4' energy: -27.898 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -48.186 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -569.104755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.104755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.450756 (E_RNA) where: Base-Base interactions energy: -417.986 where: short stacking energy: -160.459 Base-Backbone interact. energy: -0.000 local terms energy: -151.464646 where: bonds (distance) C4'-P energy: -18.008 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -33.120 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -52.030 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -563.036243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.036243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.222511 (E_RNA) where: Base-Base interactions energy: -412.588 where: short stacking energy: -155.880 Base-Backbone interact. energy: -0.004 local terms energy: -150.630223 where: bonds (distance) C4'-P energy: -29.215 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -28.190 flat angles P-C4'-P energy: -21.992 tors. eta vs tors. theta energy: -47.334 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -552.842842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.842842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.081081 (E_RNA) where: Base-Base interactions energy: -411.785 where: short stacking energy: -151.711 Base-Backbone interact. energy: -0.001 local terms energy: -141.294839 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -17.737 flat angles C4'-P-C4' energy: -26.793 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: -48.535 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -535.994767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.994767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.103001 (E_RNA) where: Base-Base interactions energy: -393.156 where: short stacking energy: -150.475 Base-Backbone interact. energy: -0.030 local terms energy: -142.916800 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -19.764 flat angles C4'-P-C4' energy: -31.792 flat angles P-C4'-P energy: -22.060 tors. eta vs tors. theta energy: -48.402 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -614.894106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.894106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.132943 (E_RNA) where: Base-Base interactions energy: -446.636 where: short stacking energy: -175.386 Base-Backbone interact. energy: -0.000 local terms energy: -168.496667 where: bonds (distance) C4'-P energy: -23.266 bonds (distance) P-C4' energy: -29.366 flat angles C4'-P-C4' energy: -36.074 flat angles P-C4'-P energy: -28.775 tors. eta vs tors. theta energy: -51.017 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -599.860390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.860390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.042684 (E_RNA) where: Base-Base interactions energy: -437.799 where: short stacking energy: -168.286 Base-Backbone interact. energy: -0.042 local terms energy: -162.921352 where: bonds (distance) C4'-P energy: -21.560 bonds (distance) P-C4' energy: -33.029 flat angles C4'-P-C4' energy: -33.544 flat angles P-C4'-P energy: -24.902 tors. eta vs tors. theta energy: -49.886 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.720 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -602.884724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.884724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.016400 (E_RNA) where: Base-Base interactions energy: -437.395 where: short stacking energy: -170.833 Base-Backbone interact. energy: -0.042 local terms energy: -165.579116 where: bonds (distance) C4'-P energy: -31.628 bonds (distance) P-C4' energy: -27.916 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -24.282 tors. eta vs tors. theta energy: -50.525 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -572.554017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.554017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.863844 (E_RNA) where: Base-Base interactions energy: -430.660 where: short stacking energy: -167.163 Base-Backbone interact. energy: -0.001 local terms energy: -143.528764 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -20.551 flat angles C4'-P-C4' energy: -30.480 flat angles P-C4'-P energy: -21.802 tors. eta vs tors. theta energy: -45.649 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.327 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -574.684223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.684223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.910387 (E_RNA) where: Base-Base interactions energy: -422.688 where: short stacking energy: -161.220 Base-Backbone interact. energy: -0.068 local terms energy: -152.154029 where: bonds (distance) C4'-P energy: -27.709 bonds (distance) P-C4' energy: -26.263 flat angles C4'-P-C4' energy: -26.730 flat angles P-C4'-P energy: -23.095 tors. eta vs tors. theta energy: -48.357 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -587.021603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.021603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.311409 (E_RNA) where: Base-Base interactions energy: -435.075 where: short stacking energy: -166.088 Base-Backbone interact. energy: -0.001 local terms energy: -152.235472 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -21.662 flat angles C4'-P-C4' energy: -31.774 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: -51.274 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -581.000448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.000448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.295995 (E_RNA) where: Base-Base interactions energy: -425.167 where: short stacking energy: -163.620 Base-Backbone interact. energy: -0.004 local terms energy: -156.125251 where: bonds (distance) C4'-P energy: -25.384 bonds (distance) P-C4' energy: -27.650 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -49.134 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -556.615476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.615476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.864147 (E_RNA) where: Base-Base interactions energy: -426.640 where: short stacking energy: -159.454 Base-Backbone interact. energy: -0.006 local terms energy: -130.295117 where: bonds (distance) C4'-P energy: -15.691 bonds (distance) P-C4' energy: -18.845 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -15.818 tors. eta vs tors. theta energy: -48.974 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -545.127313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.127313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.539900 (E_RNA) where: Base-Base interactions energy: -416.238 where: short stacking energy: -160.763 Base-Backbone interact. energy: -0.004 local terms energy: -129.297882 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -18.573 flat angles C4'-P-C4' energy: -21.208 flat angles P-C4'-P energy: -20.367 tors. eta vs tors. theta energy: -46.247 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -535.563783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.563783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.780489 (E_RNA) where: Base-Base interactions energy: -404.371 where: short stacking energy: -155.567 Base-Backbone interact. energy: -0.344 local terms energy: -131.065389 where: bonds (distance) C4'-P energy: -16.150 bonds (distance) P-C4' energy: -24.744 flat angles C4'-P-C4' energy: -21.659 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -46.829 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -614.320099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.320099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.506387 (E_RNA) where: Base-Base interactions energy: -445.212 where: short stacking energy: -172.714 Base-Backbone interact. energy: -0.000 local terms energy: -169.293674 where: bonds (distance) C4'-P energy: -31.414 bonds (distance) P-C4' energy: -28.132 flat angles C4'-P-C4' energy: -33.933 flat angles P-C4'-P energy: -24.926 tors. eta vs tors. theta energy: -50.889 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -595.676535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.676535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.884993 (E_RNA) where: Base-Base interactions energy: -438.336 where: short stacking energy: -165.119 Base-Backbone interact. energy: -0.000 local terms energy: -157.548552 where: bonds (distance) C4'-P energy: -24.241 bonds (distance) P-C4' energy: -25.841 flat angles C4'-P-C4' energy: -32.888 flat angles P-C4'-P energy: -26.200 tors. eta vs tors. theta energy: -48.378 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -604.865708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.865708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.053673 (E_RNA) where: Base-Base interactions energy: -438.114 where: short stacking energy: -170.934 Base-Backbone interact. energy: -0.001 local terms energy: -166.939573 where: bonds (distance) C4'-P energy: -28.962 bonds (distance) P-C4' energy: -30.786 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -26.496 tors. eta vs tors. theta energy: -48.603 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -580.578761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.578761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.033148 (E_RNA) where: Base-Base interactions energy: -427.874 where: short stacking energy: -167.891 Base-Backbone interact. energy: -0.240 local terms energy: -152.919217 where: bonds (distance) C4'-P energy: -22.584 bonds (distance) P-C4' energy: -31.218 flat angles C4'-P-C4' energy: -28.281 flat angles P-C4'-P energy: -20.850 tors. eta vs tors. theta energy: -49.986 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -579.477655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.477655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.894171 (E_RNA) where: Base-Base interactions energy: -418.704 where: short stacking energy: -162.976 Base-Backbone interact. energy: -0.001 local terms energy: -161.189916 where: bonds (distance) C4'-P energy: -28.210 bonds (distance) P-C4' energy: -27.226 flat angles C4'-P-C4' energy: -33.314 flat angles P-C4'-P energy: -21.925 tors. eta vs tors. theta energy: -50.515 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -585.721748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.721748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.900349 (E_RNA) where: Base-Base interactions energy: -429.427 where: short stacking energy: -164.944 Base-Backbone interact. energy: -0.000 local terms energy: -156.473039 where: bonds (distance) C4'-P energy: -21.504 bonds (distance) P-C4' energy: -22.721 flat angles C4'-P-C4' energy: -34.923 flat angles P-C4'-P energy: -26.042 tors. eta vs tors. theta energy: -51.282 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -576.011828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.011828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.338214 (E_RNA) where: Base-Base interactions energy: -425.948 where: short stacking energy: -157.792 Base-Backbone interact. energy: -0.002 local terms energy: -150.390470 where: bonds (distance) C4'-P energy: -28.661 bonds (distance) P-C4' energy: -27.868 flat angles C4'-P-C4' energy: -28.602 flat angles P-C4'-P energy: -17.138 tors. eta vs tors. theta energy: -48.121 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -550.969950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.969950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.424904 (E_RNA) where: Base-Base interactions energy: -409.231 where: short stacking energy: -158.478 Base-Backbone interact. energy: -0.042 local terms energy: -142.152239 where: bonds (distance) C4'-P energy: -20.892 bonds (distance) P-C4' energy: -27.169 flat angles C4'-P-C4' energy: -28.950 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -43.923 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -557.676976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.676976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.141311 (E_RNA) where: Base-Base interactions energy: -417.017 where: short stacking energy: -160.579 Base-Backbone interact. energy: -0.020 local terms energy: -141.104177 where: bonds (distance) C4'-P energy: -21.992 bonds (distance) P-C4' energy: -19.371 flat angles C4'-P-C4' energy: -27.493 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -51.258 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -550.301697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.301697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.616568 (E_RNA) where: Base-Base interactions energy: -401.275 where: short stacking energy: -151.983 Base-Backbone interact. energy: -0.006 local terms energy: -149.335566 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -28.989 flat angles P-C4'-P energy: -20.126 tors. eta vs tors. theta energy: -47.976 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -613.979746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.979746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.173708 (E_RNA) where: Base-Base interactions energy: -449.474 where: short stacking energy: -175.317 Base-Backbone interact. energy: -0.006 local terms energy: -164.693779 where: bonds (distance) C4'-P energy: -27.221 bonds (distance) P-C4' energy: -29.899 flat angles C4'-P-C4' energy: -31.680 flat angles P-C4'-P energy: -25.878 tors. eta vs tors. theta energy: -50.016 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -603.562464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.562464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.698587 (E_RNA) where: Base-Base interactions energy: -444.950 where: short stacking energy: -173.505 Base-Backbone interact. energy: -0.002 local terms energy: -158.746952 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -34.074 flat angles P-C4'-P energy: -24.367 tors. eta vs tors. theta energy: -48.881 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -592.313132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.313132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.905704 (E_RNA) where: Base-Base interactions energy: -440.546 where: short stacking energy: -170.449 Base-Backbone interact. energy: -0.044 local terms energy: -152.315772 where: bonds (distance) C4'-P energy: -16.171 bonds (distance) P-C4' energy: -29.058 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -25.385 tors. eta vs tors. theta energy: -49.361 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -579.405315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.405315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.450170 (E_RNA) where: Base-Base interactions energy: -428.389 where: short stacking energy: -159.360 Base-Backbone interact. energy: -0.001 local terms energy: -152.078174 where: bonds (distance) C4'-P energy: -20.011 bonds (distance) P-C4' energy: -25.950 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -24.920 tors. eta vs tors. theta energy: -48.985 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.017 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -587.602650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.602650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.071791 (E_RNA) where: Base-Base interactions energy: -432.095 where: short stacking energy: -167.541 Base-Backbone interact. energy: -0.000 local terms energy: -155.976362 where: bonds (distance) C4'-P energy: -22.826 bonds (distance) P-C4' energy: -27.074 flat angles C4'-P-C4' energy: -33.825 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -49.061 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -579.926484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.926484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.158244 (E_RNA) where: Base-Base interactions energy: -427.773 where: short stacking energy: -167.556 Base-Backbone interact. energy: -0.011 local terms energy: -152.374614 where: bonds (distance) C4'-P energy: -29.841 bonds (distance) P-C4' energy: -25.243 flat angles C4'-P-C4' energy: -24.638 flat angles P-C4'-P energy: -24.528 tors. eta vs tors. theta energy: -48.125 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -568.153611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.153611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.413503 (E_RNA) where: Base-Base interactions energy: -418.825 where: short stacking energy: -162.671 Base-Backbone interact. energy: -0.003 local terms energy: -149.585058 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -26.893 flat angles P-C4'-P energy: -20.170 tors. eta vs tors. theta energy: -51.070 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -554.024751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.024751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.202730 (E_RNA) where: Base-Base interactions energy: -419.175 where: short stacking energy: -156.675 Base-Backbone interact. energy: -0.009 local terms energy: -135.018458 where: bonds (distance) C4'-P energy: -18.188 bonds (distance) P-C4' energy: -22.976 flat angles C4'-P-C4' energy: -26.948 flat angles P-C4'-P energy: -17.477 tors. eta vs tors. theta energy: -49.429 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -541.783108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.783108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.610559 (E_RNA) where: Base-Base interactions energy: -407.676 where: short stacking energy: -154.334 Base-Backbone interact. energy: -0.020 local terms energy: -134.913828 where: bonds (distance) C4'-P energy: -26.408 bonds (distance) P-C4' energy: -24.708 flat angles C4'-P-C4' energy: -20.834 flat angles P-C4'-P energy: -15.055 tors. eta vs tors. theta energy: -47.909 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -548.324376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.324376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.116926 (E_RNA) where: Base-Base interactions energy: -410.175 where: short stacking energy: -156.194 Base-Backbone interact. energy: -0.013 local terms energy: -138.928437 where: bonds (distance) C4'-P energy: -17.610 bonds (distance) P-C4' energy: -22.491 flat angles C4'-P-C4' energy: -26.495 flat angles P-C4'-P energy: -22.917 tors. eta vs tors. theta energy: -49.415 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -607.325661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.325661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.541506 (E_RNA) where: Base-Base interactions energy: -446.710 where: short stacking energy: -173.112 Base-Backbone interact. energy: -0.157 local terms energy: -162.595309 where: bonds (distance) C4'-P energy: -32.363 bonds (distance) P-C4' energy: -25.407 flat angles C4'-P-C4' energy: -32.808 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -49.962 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.920 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -611.188656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.188656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.373649 (E_RNA) where: Base-Base interactions energy: -444.877 where: short stacking energy: -174.039 Base-Backbone interact. energy: -0.043 local terms energy: -167.574509 where: bonds (distance) C4'-P energy: -27.973 bonds (distance) P-C4' energy: -32.490 flat angles C4'-P-C4' energy: -31.834 flat angles P-C4'-P energy: -23.366 tors. eta vs tors. theta energy: -51.911 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.121 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -593.571585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.571585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.811266 (E_RNA) where: Base-Base interactions energy: -429.691 where: short stacking energy: -160.178 Base-Backbone interact. energy: -0.000 local terms energy: -164.119536 where: bonds (distance) C4'-P energy: -29.571 bonds (distance) P-C4' energy: -29.064 flat angles C4'-P-C4' energy: -29.065 flat angles P-C4'-P energy: -26.863 tors. eta vs tors. theta energy: -49.556 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -597.722159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.722159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.943460 (E_RNA) where: Base-Base interactions energy: -434.181 where: short stacking energy: -166.299 Base-Backbone interact. energy: -0.000 local terms energy: -163.762264 where: bonds (distance) C4'-P energy: -28.694 bonds (distance) P-C4' energy: -23.552 flat angles C4'-P-C4' energy: -34.331 flat angles P-C4'-P energy: -25.653 tors. eta vs tors. theta energy: -51.533 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -589.642107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.642107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.706441 (E_RNA) where: Base-Base interactions energy: -437.023 where: short stacking energy: -169.897 Base-Backbone interact. energy: -0.575 local terms energy: -155.895361 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -26.531 flat angles C4'-P-C4' energy: -36.013 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -47.023 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.787 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -581.465299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.465299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.542094 (E_RNA) where: Base-Base interactions energy: -424.286 where: short stacking energy: -168.198 Base-Backbone interact. energy: 0.511 local terms energy: -158.051453 where: bonds (distance) C4'-P energy: -23.140 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -35.399 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: -51.600 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -575.345224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.345224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.575280 (E_RNA) where: Base-Base interactions energy: -427.936 where: short stacking energy: -163.006 Base-Backbone interact. energy: -0.002 local terms energy: -147.638050 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -28.404 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -18.604 tors. eta vs tors. theta energy: -49.531 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -548.105040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.105040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.588595 (E_RNA) where: Base-Base interactions energy: -409.711 where: short stacking energy: -157.835 Base-Backbone interact. energy: -0.006 local terms energy: -138.870931 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -25.056 flat angles C4'-P-C4' energy: -22.253 flat angles P-C4'-P energy: -23.201 tors. eta vs tors. theta energy: -45.699 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -537.227630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.227630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.509741 (E_RNA) where: Base-Base interactions energy: -406.861 where: short stacking energy: -154.953 Base-Backbone interact. energy: -0.214 local terms energy: -130.435036 where: bonds (distance) C4'-P energy: -19.140 bonds (distance) P-C4' energy: -17.294 flat angles C4'-P-C4' energy: -26.710 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: -45.956 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -543.231040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.231040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.881394 (E_RNA) where: Base-Base interactions energy: -399.719 where: short stacking energy: -153.837 Base-Backbone interact. energy: -0.002 local terms energy: -144.160621 where: bonds (distance) C4'-P energy: -19.792 bonds (distance) P-C4' energy: -23.267 flat angles C4'-P-C4' energy: -33.550 flat angles P-C4'-P energy: -16.900 tors. eta vs tors. theta energy: -50.652 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -613.724533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.724533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.024171 (E_RNA) where: Base-Base interactions energy: -444.628 where: short stacking energy: -176.843 Base-Backbone interact. energy: -0.001 local terms energy: -169.394887 where: bonds (distance) C4'-P energy: -27.124 bonds (distance) P-C4' energy: -28.506 flat angles C4'-P-C4' energy: -34.246 flat angles P-C4'-P energy: -28.121 tors. eta vs tors. theta energy: -51.397 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -601.099952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.099952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.294061 (E_RNA) where: Base-Base interactions energy: -439.375 where: short stacking energy: -171.701 Base-Backbone interact. energy: -0.000 local terms energy: -161.918279 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -29.079 flat angles C4'-P-C4' energy: -33.515 flat angles P-C4'-P energy: -26.320 tors. eta vs tors. theta energy: -50.102 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -612.903247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.903247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.050449 (E_RNA) where: Base-Base interactions energy: -445.935 where: short stacking energy: -175.180 Base-Backbone interact. energy: -0.000 local terms energy: -167.115126 where: bonds (distance) C4'-P energy: -29.804 bonds (distance) P-C4' energy: -28.973 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -51.948 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -582.287754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.287754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.402659 (E_RNA) where: Base-Base interactions energy: -431.743 where: short stacking energy: -159.884 Base-Backbone interact. energy: -0.002 local terms energy: -150.657524 where: bonds (distance) C4'-P energy: -19.864 bonds (distance) P-C4' energy: -28.758 flat angles C4'-P-C4' energy: -28.294 flat angles P-C4'-P energy: -26.474 tors. eta vs tors. theta energy: -47.267 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -581.651112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.651112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.936431 (E_RNA) where: Base-Base interactions energy: -427.618 where: short stacking energy: -165.413 Base-Backbone interact. energy: -0.003 local terms energy: -155.441808 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -30.609 flat angles C4'-P-C4' energy: -27.829 flat angles P-C4'-P energy: -22.519 tors. eta vs tors. theta energy: -48.750 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.126 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -592.751925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.751925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.893384 (E_RNA) where: Base-Base interactions energy: -437.718 where: short stacking energy: -169.118 Base-Backbone interact. energy: -0.002 local terms energy: -155.174109 where: bonds (distance) C4'-P energy: -19.320 bonds (distance) P-C4' energy: -27.478 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -26.576 tors. eta vs tors. theta energy: -50.724 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -565.398546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.398546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.764570 (E_RNA) where: Base-Base interactions energy: -425.778 where: short stacking energy: -160.976 Base-Backbone interact. energy: -0.140 local terms energy: -139.846918 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -17.982 flat angles C4'-P-C4' energy: -27.347 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -46.647 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -559.895353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.895353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.471926 (E_RNA) where: Base-Base interactions energy: -408.293 where: short stacking energy: -157.521 Base-Backbone interact. energy: -0.001 local terms energy: -152.178168 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -21.600 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -25.232 tors. eta vs tors. theta energy: -48.338 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -556.855492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.855492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.373281 (E_RNA) where: Base-Base interactions energy: -418.040 where: short stacking energy: -157.914 Base-Backbone interact. energy: -0.696 local terms energy: -138.637377 where: bonds (distance) C4'-P energy: -20.653 bonds (distance) P-C4' energy: -17.902 flat angles C4'-P-C4' energy: -28.836 flat angles P-C4'-P energy: -22.311 tors. eta vs tors. theta energy: -48.935 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -542.151970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.151970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.597690 (E_RNA) where: Base-Base interactions energy: -403.347 where: short stacking energy: -158.396 Base-Backbone interact. energy: -0.011 local terms energy: -139.239518 where: bonds (distance) C4'-P energy: -23.840 bonds (distance) P-C4' energy: -15.174 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -18.798 tors. eta vs tors. theta energy: -50.608 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -608.083643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.083643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.398884 (E_RNA) where: Base-Base interactions energy: -439.059 where: short stacking energy: -173.463 Base-Backbone interact. energy: -0.001 local terms energy: -169.339127 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -28.033 flat angles C4'-P-C4' energy: -34.670 flat angles P-C4'-P energy: -28.730 tors. eta vs tors. theta energy: -51.579 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -604.725580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.725580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.917513 (E_RNA) where: Base-Base interactions energy: -442.547 where: short stacking energy: -171.861 Base-Backbone interact. energy: -0.003 local terms energy: -162.367062 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -30.590 flat angles C4'-P-C4' energy: -30.075 flat angles P-C4'-P energy: -24.236 tors. eta vs tors. theta energy: -50.940 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -599.087712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.087712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.472591 (E_RNA) where: Base-Base interactions energy: -439.184 where: short stacking energy: -170.406 Base-Backbone interact. energy: -0.003 local terms energy: -160.285922 where: bonds (distance) C4'-P energy: -24.601 bonds (distance) P-C4' energy: -33.017 flat angles C4'-P-C4' energy: -32.643 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -48.341 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -587.765967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.765967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.060090 (E_RNA) where: Base-Base interactions energy: -430.058 where: short stacking energy: -164.875 Base-Backbone interact. energy: -0.003 local terms energy: -161.085697 where: bonds (distance) C4'-P energy: -28.312 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -32.013 flat angles P-C4'-P energy: -24.887 tors. eta vs tors. theta energy: -49.067 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.087 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -581.156815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.156815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.391951 (E_RNA) where: Base-Base interactions energy: -429.575 where: short stacking energy: -161.516 Base-Backbone interact. energy: -0.217 local terms energy: -152.574443 where: bonds (distance) C4'-P energy: -25.076 bonds (distance) P-C4' energy: -29.423 flat angles C4'-P-C4' energy: -29.116 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -46.166 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.974 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -569.102052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.102052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.405077 (E_RNA) where: Base-Base interactions energy: -422.463 where: short stacking energy: -164.110 Base-Backbone interact. energy: -0.003 local terms energy: -146.939372 where: bonds (distance) C4'-P energy: -18.940 bonds (distance) P-C4' energy: -18.769 flat angles C4'-P-C4' energy: -36.988 flat angles P-C4'-P energy: -24.529 tors. eta vs tors. theta energy: -47.713 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -568.010601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.010601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.482286 (E_RNA) where: Base-Base interactions energy: -420.009 where: short stacking energy: -162.123 Base-Backbone interact. energy: -0.001 local terms energy: -148.472188 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -28.360 flat angles C4'-P-C4' energy: -29.120 flat angles P-C4'-P energy: -16.534 tors. eta vs tors. theta energy: -49.648 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -554.617909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.617909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.861400 (E_RNA) where: Base-Base interactions energy: -410.780 where: short stacking energy: -154.899 Base-Backbone interact. energy: -0.008 local terms energy: -144.074182 where: bonds (distance) C4'-P energy: -20.026 bonds (distance) P-C4' energy: -24.873 flat angles C4'-P-C4' energy: -29.196 flat angles P-C4'-P energy: -21.074 tors. eta vs tors. theta energy: -48.906 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -549.958403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.958403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.791696 (E_RNA) where: Base-Base interactions energy: -408.147 where: short stacking energy: -166.807 Base-Backbone interact. energy: -0.293 local terms energy: -142.352141 where: bonds (distance) C4'-P energy: -20.444 bonds (distance) P-C4' energy: -19.557 flat angles C4'-P-C4' energy: -33.036 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -47.544 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -544.140796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.140796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.904225 (E_RNA) where: Base-Base interactions energy: -413.415 where: short stacking energy: -160.896 Base-Backbone interact. energy: -0.001 local terms energy: -131.487715 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -20.772 flat angles C4'-P-C4' energy: -22.664 flat angles P-C4'-P energy: -15.514 tors. eta vs tors. theta energy: -45.362 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -613.073089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.073089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.538851 (E_RNA) where: Base-Base interactions energy: -447.094 where: short stacking energy: -173.372 Base-Backbone interact. energy: -0.001 local terms energy: -166.443388 where: bonds (distance) C4'-P energy: -30.359 bonds (distance) P-C4' energy: -26.639 flat angles C4'-P-C4' energy: -31.451 flat angles P-C4'-P energy: -26.355 tors. eta vs tors. theta energy: -51.639 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -594.321605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.321605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.491403 (E_RNA) where: Base-Base interactions energy: -435.172 where: short stacking energy: -166.980 Base-Backbone interact. energy: -0.000 local terms energy: -159.318729 where: bonds (distance) C4'-P energy: -26.736 bonds (distance) P-C4' energy: -23.084 flat angles C4'-P-C4' energy: -32.902 flat angles P-C4'-P energy: -25.102 tors. eta vs tors. theta energy: -51.496 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -602.280618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.280618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.629339 (E_RNA) where: Base-Base interactions energy: -440.137 where: short stacking energy: -172.631 Base-Backbone interact. energy: 0.319 local terms energy: -163.416008 where: bonds (distance) C4'-P energy: -29.944 bonds (distance) P-C4' energy: -29.686 flat angles C4'-P-C4' energy: -29.061 flat angles P-C4'-P energy: -26.415 tors. eta vs tors. theta energy: -48.309 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.605 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -594.866803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.866803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.263314 (E_RNA) where: Base-Base interactions energy: -429.255 where: short stacking energy: -168.731 Base-Backbone interact. energy: -0.001 local terms energy: -166.006922 where: bonds (distance) C4'-P energy: -27.812 bonds (distance) P-C4' energy: -28.518 flat angles C4'-P-C4' energy: -32.215 flat angles P-C4'-P energy: -26.211 tors. eta vs tors. theta energy: -51.251 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -584.287613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.287613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.561762 (E_RNA) where: Base-Base interactions energy: -420.072 where: short stacking energy: -162.977 Base-Backbone interact. energy: -0.301 local terms energy: -165.912275 where: bonds (distance) C4'-P energy: -28.768 bonds (distance) P-C4' energy: -31.158 flat angles C4'-P-C4' energy: -28.748 flat angles P-C4'-P energy: -25.918 tors. eta vs tors. theta energy: -51.320 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.723 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -579.481209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.481209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.661847 (E_RNA) where: Base-Base interactions energy: -423.373 where: short stacking energy: -161.059 Base-Backbone interact. energy: -0.000 local terms energy: -157.162953 where: bonds (distance) C4'-P energy: -25.178 bonds (distance) P-C4' energy: -26.064 flat angles C4'-P-C4' energy: -32.597 flat angles P-C4'-P energy: -24.296 tors. eta vs tors. theta energy: -49.027 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.874 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -568.353927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.353927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.717247 (E_RNA) where: Base-Base interactions energy: -425.380 where: short stacking energy: -163.658 Base-Backbone interact. energy: -0.000 local terms energy: -143.336415 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -15.183 flat angles C4'-P-C4' energy: -28.958 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -50.359 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -557.344758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.344758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.685765 (E_RNA) where: Base-Base interactions energy: -411.264 where: short stacking energy: -159.625 Base-Backbone interact. energy: -0.122 local terms energy: -148.990653 where: bonds (distance) C4'-P energy: -25.773 bonds (distance) P-C4' energy: -23.405 flat angles C4'-P-C4' energy: -26.115 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -49.620 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.692 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -536.093567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.093567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.636146 (E_RNA) where: Base-Base interactions energy: -395.785 where: short stacking energy: -150.299 Base-Backbone interact. energy: -0.004 local terms energy: -140.847591 where: bonds (distance) C4'-P energy: -23.951 bonds (distance) P-C4' energy: -26.131 flat angles C4'-P-C4' energy: -25.203 flat angles P-C4'-P energy: -19.861 tors. eta vs tors. theta energy: -45.702 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -529.385093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.385093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.663189 (E_RNA) where: Base-Base interactions energy: -396.878 where: short stacking energy: -151.019 Base-Backbone interact. energy: -0.003 local terms energy: -132.781748 where: bonds (distance) C4'-P energy: -19.593 bonds (distance) P-C4' energy: -23.088 flat angles C4'-P-C4' energy: -26.668 flat angles P-C4'-P energy: -18.402 tors. eta vs tors. theta energy: -45.031 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -613.323908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.323908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.608786 (E_RNA) where: Base-Base interactions energy: -450.318 where: short stacking energy: -173.711 Base-Backbone interact. energy: -0.042 local terms energy: -163.248773 where: bonds (distance) C4'-P energy: -24.005 bonds (distance) P-C4' energy: -31.511 flat angles C4'-P-C4' energy: -35.372 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -50.869 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -603.626653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.626653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.745485 (E_RNA) where: Base-Base interactions energy: -440.490 where: short stacking energy: -172.580 Base-Backbone interact. energy: -0.010 local terms energy: -163.655775 where: bonds (distance) C4'-P energy: -29.746 bonds (distance) P-C4' energy: -29.498 flat angles C4'-P-C4' energy: -33.376 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: -48.469 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.410 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -587.363127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.363127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.623561 (E_RNA) where: Base-Base interactions energy: -433.855 where: short stacking energy: -169.768 Base-Backbone interact. energy: -0.332 local terms energy: -153.436721 where: bonds (distance) C4'-P energy: -28.814 bonds (distance) P-C4' energy: -25.898 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -18.041 tors. eta vs tors. theta energy: -48.888 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -595.812667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.812667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.967345 (E_RNA) where: Base-Base interactions energy: -437.041 where: short stacking energy: -169.821 Base-Backbone interact. energy: -0.000 local terms energy: -158.925822 where: bonds (distance) C4'-P energy: -28.773 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -25.876 tors. eta vs tors. theta energy: -47.937 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -581.775065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.775065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.331585 (E_RNA) where: Base-Base interactions energy: -424.719 where: short stacking energy: -168.554 Base-Backbone interact. energy: -0.011 local terms energy: -157.601750 where: bonds (distance) C4'-P energy: -28.927 bonds (distance) P-C4' energy: -26.134 flat angles C4'-P-C4' energy: -27.142 flat angles P-C4'-P energy: -27.028 tors. eta vs tors. theta energy: -48.370 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -585.615714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.615714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.882562 (E_RNA) where: Base-Base interactions energy: -428.138 where: short stacking energy: -168.403 Base-Backbone interact. energy: -0.011 local terms energy: -157.733266 where: bonds (distance) C4'-P energy: -19.868 bonds (distance) P-C4' energy: -26.564 flat angles C4'-P-C4' energy: -35.729 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: -51.750 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -573.841261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.841261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.357616 (E_RNA) where: Base-Base interactions energy: -412.175 where: short stacking energy: -163.445 Base-Backbone interact. energy: -0.023 local terms energy: -162.159594 where: bonds (distance) C4'-P energy: -29.390 bonds (distance) P-C4' energy: -25.647 flat angles C4'-P-C4' energy: -34.024 flat angles P-C4'-P energy: -23.583 tors. eta vs tors. theta energy: -49.516 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -548.665162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.665162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.027537 (E_RNA) where: Base-Base interactions energy: -403.918 where: short stacking energy: -150.080 Base-Backbone interact. energy: -0.032 local terms energy: -145.078412 where: bonds (distance) C4'-P energy: -27.668 bonds (distance) P-C4' energy: -22.207 flat angles C4'-P-C4' energy: -24.152 flat angles P-C4'-P energy: -23.246 tors. eta vs tors. theta energy: -47.806 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -558.040104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.040104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.202220 (E_RNA) where: Base-Base interactions energy: -424.796 where: short stacking energy: -157.103 Base-Backbone interact. energy: -0.042 local terms energy: -133.364231 where: bonds (distance) C4'-P energy: -20.534 bonds (distance) P-C4' energy: -16.738 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -16.802 tors. eta vs tors. theta energy: -48.632 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -540.864758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.864758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.386715 (E_RNA) where: Base-Base interactions energy: -398.618 where: short stacking energy: -154.888 Base-Backbone interact. energy: -0.015 local terms energy: -142.753716 where: bonds (distance) C4'-P energy: -10.205 bonds (distance) P-C4' energy: -31.205 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -22.321 tors. eta vs tors. theta energy: -47.363 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -616.670628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.670628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.856910 (E_RNA) where: Base-Base interactions energy: -451.858 where: short stacking energy: -178.973 Base-Backbone interact. energy: -0.002 local terms energy: -165.543653 where: bonds (distance) C4'-P energy: -27.072 bonds (distance) P-C4' energy: -28.210 flat angles C4'-P-C4' energy: -33.130 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: -52.952 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.547 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -605.224461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.224461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.342673 (E_RNA) where: Base-Base interactions energy: -440.808 where: short stacking energy: -171.294 Base-Backbone interact. energy: -0.002 local terms energy: -164.532908 where: bonds (distance) C4'-P energy: -31.437 bonds (distance) P-C4' energy: -24.180 flat angles C4'-P-C4' energy: -34.044 flat angles P-C4'-P energy: -23.958 tors. eta vs tors. theta energy: -50.914 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -593.156956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.156956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.332723 (E_RNA) where: Base-Base interactions energy: -445.346 where: short stacking energy: -174.042 Base-Backbone interact. energy: -0.001 local terms energy: -147.985704 where: bonds (distance) C4'-P energy: -21.639 bonds (distance) P-C4' energy: -24.780 flat angles C4'-P-C4' energy: -29.166 flat angles P-C4'-P energy: -21.912 tors. eta vs tors. theta energy: -50.489 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -591.711487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.711487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.075985 (E_RNA) where: Base-Base interactions energy: -432.192 where: short stacking energy: -169.568 Base-Backbone interact. energy: -0.000 local terms energy: -159.883613 where: bonds (distance) C4'-P energy: -26.074 bonds (distance) P-C4' energy: -29.211 flat angles C4'-P-C4' energy: -31.804 flat angles P-C4'-P energy: -22.328 tors. eta vs tors. theta energy: -50.467 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -593.312404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.312404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.399773 (E_RNA) where: Base-Base interactions energy: -439.199 where: short stacking energy: -172.751 Base-Backbone interact. energy: -0.580 local terms energy: -153.620649 where: bonds (distance) C4'-P energy: -25.118 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -32.302 flat angles P-C4'-P energy: -23.446 tors. eta vs tors. theta energy: -48.787 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -584.838275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.838275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.080905 (E_RNA) where: Base-Base interactions energy: -424.333 where: short stacking energy: -164.259 Base-Backbone interact. energy: -0.003 local terms energy: -160.745109 where: bonds (distance) C4'-P energy: -23.086 bonds (distance) P-C4' energy: -28.888 flat angles C4'-P-C4' energy: -31.518 flat angles P-C4'-P energy: -26.489 tors. eta vs tors. theta energy: -50.765 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -576.572658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.572658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.555411 (E_RNA) where: Base-Base interactions energy: -419.969 where: short stacking energy: -166.260 Base-Backbone interact. energy: -0.001 local terms energy: -157.585396 where: bonds (distance) C4'-P energy: -20.886 bonds (distance) P-C4' energy: -24.991 flat angles C4'-P-C4' energy: -34.402 flat angles P-C4'-P energy: -25.158 tors. eta vs tors. theta energy: -52.149 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -552.266558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.266558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.500751 (E_RNA) where: Base-Base interactions energy: -418.012 where: short stacking energy: -162.408 Base-Backbone interact. energy: -0.176 local terms energy: -134.313238 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -22.548 flat angles C4'-P-C4' energy: -23.990 flat angles P-C4'-P energy: -19.047 tors. eta vs tors. theta energy: -46.271 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -560.503880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.503880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.036940 (E_RNA) where: Base-Base interactions energy: -416.016 where: short stacking energy: -157.777 Base-Backbone interact. energy: -1.020 local terms energy: -144.000941 where: bonds (distance) C4'-P energy: -15.198 bonds (distance) P-C4' energy: -26.696 flat angles C4'-P-C4' energy: -31.901 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -47.801 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -546.939813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.939813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.146572 (E_RNA) where: Base-Base interactions energy: -420.117 where: short stacking energy: -161.610 Base-Backbone interact. energy: -0.001 local terms energy: -127.028467 where: bonds (distance) C4'-P energy: -17.947 bonds (distance) P-C4' energy: -18.255 flat angles C4'-P-C4' energy: -24.943 flat angles P-C4'-P energy: -19.326 tors. eta vs tors. theta energy: -46.558 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -608.120219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.120219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.488008 (E_RNA) where: Base-Base interactions energy: -441.633 where: short stacking energy: -172.262 Base-Backbone interact. energy: -0.001 local terms energy: -166.853680 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -29.823 flat angles C4'-P-C4' energy: -35.460 flat angles P-C4'-P energy: -26.908 tors. eta vs tors. theta energy: -48.905 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -603.826531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.826531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.045871 (E_RNA) where: Base-Base interactions energy: -447.477 where: short stacking energy: -174.927 Base-Backbone interact. energy: -0.044 local terms energy: -156.524546 where: bonds (distance) C4'-P energy: -17.896 bonds (distance) P-C4' energy: -31.403 flat angles C4'-P-C4' energy: -30.498 flat angles P-C4'-P energy: -25.354 tors. eta vs tors. theta energy: -51.373 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -594.376582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.376582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.527539 (E_RNA) where: Base-Base interactions energy: -433.332 where: short stacking energy: -169.299 Base-Backbone interact. energy: -0.001 local terms energy: -161.195364 where: bonds (distance) C4'-P energy: -24.035 bonds (distance) P-C4' energy: -31.616 flat angles C4'-P-C4' energy: -33.259 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -49.208 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -590.372392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.372392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.619607 (E_RNA) where: Base-Base interactions energy: -437.934 where: short stacking energy: -169.069 Base-Backbone interact. energy: -0.003 local terms energy: -152.682055 where: bonds (distance) C4'-P energy: -27.275 bonds (distance) P-C4' energy: -21.858 flat angles C4'-P-C4' energy: -29.719 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: -50.588 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -586.543040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.543040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.779612 (E_RNA) where: Base-Base interactions energy: -431.388 where: short stacking energy: -168.699 Base-Backbone interact. energy: -0.165 local terms energy: -155.402825 where: bonds (distance) C4'-P energy: -25.218 bonds (distance) P-C4' energy: -29.373 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -47.235 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -576.643371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.643371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.783355 (E_RNA) where: Base-Base interactions energy: -433.309 where: short stacking energy: -167.123 Base-Backbone interact. energy: -0.280 local terms energy: -144.235545 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -21.068 flat angles C4'-P-C4' energy: -28.757 flat angles P-C4'-P energy: -19.601 tors. eta vs tors. theta energy: -50.082 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.041 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -579.928967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.928967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.460661 (E_RNA) where: Base-Base interactions energy: -414.363 where: short stacking energy: -158.809 Base-Backbone interact. energy: -0.291 local terms energy: -165.807280 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -31.439 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -25.199 tors. eta vs tors. theta energy: -50.258 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -557.418658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.418658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.672445 (E_RNA) where: Base-Base interactions energy: -415.384 where: short stacking energy: -159.160 Base-Backbone interact. energy: -0.001 local terms energy: -142.287408 where: bonds (distance) C4'-P energy: -15.400 bonds (distance) P-C4' energy: -23.530 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -25.692 tors. eta vs tors. theta energy: -47.137 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -553.177755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.177755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.286721 (E_RNA) where: Base-Base interactions energy: -414.302 where: short stacking energy: -158.854 Base-Backbone interact. energy: -0.593 local terms energy: -138.391215 where: bonds (distance) C4'-P energy: -17.361 bonds (distance) P-C4' energy: -25.251 flat angles C4'-P-C4' energy: -26.557 flat angles P-C4'-P energy: -19.384 tors. eta vs tors. theta energy: -49.838 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -551.678670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.678670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.987355 (E_RNA) where: Base-Base interactions energy: -422.052 where: short stacking energy: -158.703 Base-Backbone interact. energy: -0.242 local terms energy: -130.230998 where: bonds (distance) C4'-P energy: -13.135 bonds (distance) P-C4' energy: -18.295 flat angles C4'-P-C4' energy: -28.472 flat angles P-C4'-P energy: -20.490 tors. eta vs tors. theta energy: -49.839 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.537 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -597.303025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.303025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.675328 (E_RNA) where: Base-Base interactions energy: -438.300 where: short stacking energy: -172.682 Base-Backbone interact. energy: -0.001 local terms energy: -159.374719 where: bonds (distance) C4'-P energy: -27.795 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -32.677 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -51.727 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -600.202766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.202766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.269092 (E_RNA) where: Base-Base interactions energy: -437.026 where: short stacking energy: -168.420 Base-Backbone interact. energy: -0.000 local terms energy: -163.868251 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -31.632 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -25.316 tors. eta vs tors. theta energy: -51.191 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.626 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -596.806574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.806574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.974171 (E_RNA) where: Base-Base interactions energy: -438.741 where: short stacking energy: -171.795 Base-Backbone interact. energy: -0.001 local terms energy: -158.232874 where: bonds (distance) C4'-P energy: -24.632 bonds (distance) P-C4' energy: -27.191 flat angles C4'-P-C4' energy: -31.865 flat angles P-C4'-P energy: -25.737 tors. eta vs tors. theta energy: -48.808 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -592.832867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.832867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.977621 (E_RNA) where: Base-Base interactions energy: -437.423 where: short stacking energy: -169.449 Base-Backbone interact. energy: -0.173 local terms energy: -155.382320 where: bonds (distance) C4'-P energy: -31.762 bonds (distance) P-C4' energy: -25.329 flat angles C4'-P-C4' energy: -29.504 flat angles P-C4'-P energy: -18.087 tors. eta vs tors. theta energy: -50.700 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -590.419547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.419547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.855519 (E_RNA) where: Base-Base interactions energy: -434.375 where: short stacking energy: -167.501 Base-Backbone interact. energy: -0.000 local terms energy: -156.479955 where: bonds (distance) C4'-P energy: -24.950 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -30.641 flat angles P-C4'-P energy: -22.850 tors. eta vs tors. theta energy: -50.768 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -576.988255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.988255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.452940 (E_RNA) where: Base-Base interactions energy: -419.609 where: short stacking energy: -158.668 Base-Backbone interact. energy: -0.002 local terms energy: -157.841690 where: bonds (distance) C4'-P energy: -21.302 bonds (distance) P-C4' energy: -27.165 flat angles C4'-P-C4' energy: -34.317 flat angles P-C4'-P energy: -23.928 tors. eta vs tors. theta energy: -51.130 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -559.533212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.533212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.691093 (E_RNA) where: Base-Base interactions energy: -413.427 where: short stacking energy: -152.898 Base-Backbone interact. energy: -0.023 local terms energy: -146.241469 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -31.548 flat angles C4'-P-C4' energy: -27.583 flat angles P-C4'-P energy: -17.156 tors. eta vs tors. theta energy: -45.799 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -563.915044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.915044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.050004 (E_RNA) where: Base-Base interactions energy: -413.763 where: short stacking energy: -159.527 Base-Backbone interact. energy: -0.635 local terms energy: -149.652242 where: bonds (distance) C4'-P energy: -24.857 bonds (distance) P-C4' energy: -30.998 flat angles C4'-P-C4' energy: -27.050 flat angles P-C4'-P energy: -17.624 tors. eta vs tors. theta energy: -49.123 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -559.717237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.717237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.236400 (E_RNA) where: Base-Base interactions energy: -423.597 where: short stacking energy: -164.378 Base-Backbone interact. energy: 0.172 local terms energy: -136.812037 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -17.808 flat angles C4'-P-C4' energy: -27.543 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -49.058 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -545.666995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.666995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.267697 (E_RNA) where: Base-Base interactions energy: -415.218 where: short stacking energy: -163.316 Base-Backbone interact. energy: -0.003 local terms energy: -131.046888 where: bonds (distance) C4'-P energy: -15.628 bonds (distance) P-C4' energy: -22.762 flat angles C4'-P-C4' energy: -24.648 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -46.957 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -600.127960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.127960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.443712 (E_RNA) where: Base-Base interactions energy: -435.389 where: short stacking energy: -171.520 Base-Backbone interact. energy: -0.083 local terms energy: -164.971493 where: bonds (distance) C4'-P energy: -29.224 bonds (distance) P-C4' energy: -32.068 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -21.589 tors. eta vs tors. theta energy: -49.570 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -600.932048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.932048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.451265 (E_RNA) where: Base-Base interactions energy: -439.372 where: short stacking energy: -176.537 Base-Backbone interact. energy: -0.001 local terms energy: -162.077907 where: bonds (distance) C4'-P energy: -23.910 bonds (distance) P-C4' energy: -28.480 flat angles C4'-P-C4' energy: -33.109 flat angles P-C4'-P energy: -24.745 tors. eta vs tors. theta energy: -51.834 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -609.001771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.001771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.418031 (E_RNA) where: Base-Base interactions energy: -442.491 where: short stacking energy: -171.354 Base-Backbone interact. energy: -0.087 local terms energy: -166.840044 where: bonds (distance) C4'-P energy: -29.392 bonds (distance) P-C4' energy: -24.057 flat angles C4'-P-C4' energy: -35.514 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -53.404 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -584.608376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.608376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.789513 (E_RNA) where: Base-Base interactions energy: -430.494 where: short stacking energy: -168.194 Base-Backbone interact. energy: -0.002 local terms energy: -154.293466 where: bonds (distance) C4'-P energy: -30.058 bonds (distance) P-C4' energy: -24.554 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: -49.359 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -579.713021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.713021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.127370 (E_RNA) where: Base-Base interactions energy: -424.056 where: short stacking energy: -162.070 Base-Backbone interact. energy: 0.974 local terms energy: -157.183477 where: bonds (distance) C4'-P energy: -26.258 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -31.294 flat angles P-C4'-P energy: -21.950 tors. eta vs tors. theta energy: -48.302 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -569.864962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.864962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.446798 (E_RNA) where: Base-Base interactions energy: -426.778 where: short stacking energy: -160.910 Base-Backbone interact. energy: -0.375 local terms energy: -143.293878 where: bonds (distance) C4'-P energy: -23.679 bonds (distance) P-C4' energy: -17.740 flat angles C4'-P-C4' energy: -30.529 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -48.324 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -574.036449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.036449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.242173 (E_RNA) where: Base-Base interactions energy: -425.280 where: short stacking energy: -157.246 Base-Backbone interact. energy: -0.242 local terms energy: -148.720235 where: bonds (distance) C4'-P energy: -16.846 bonds (distance) P-C4' energy: -29.292 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -21.010 tors. eta vs tors. theta energy: -49.788 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -578.591774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.591774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.642083 (E_RNA) where: Base-Base interactions energy: -426.300 where: short stacking energy: -160.241 Base-Backbone interact. energy: -0.001 local terms energy: -152.392803 where: bonds (distance) C4'-P energy: -26.625 bonds (distance) P-C4' energy: -20.919 flat angles C4'-P-C4' energy: -29.831 flat angles P-C4'-P energy: -27.191 tors. eta vs tors. theta energy: -47.826 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -558.073062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.073062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.460617 (E_RNA) where: Base-Base interactions energy: -416.293 where: short stacking energy: -160.511 Base-Backbone interact. energy: -0.215 local terms energy: -141.952674 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -16.305 flat angles C4'-P-C4' energy: -31.378 flat angles P-C4'-P energy: -19.768 tors. eta vs tors. theta energy: -50.362 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -551.389223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.389223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.848653 (E_RNA) where: Base-Base interactions energy: -412.300 where: short stacking energy: -159.745 Base-Backbone interact. energy: -0.285 local terms energy: -139.264494 where: bonds (distance) C4'-P energy: -22.439 bonds (distance) P-C4' energy: -21.701 flat angles C4'-P-C4' energy: -26.246 flat angles P-C4'-P energy: -21.610 tors. eta vs tors. theta energy: -47.268 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -607.628624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.628624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.713492 (E_RNA) where: Base-Base interactions energy: -442.182 where: short stacking energy: -173.490 Base-Backbone interact. energy: -0.003 local terms energy: -166.274336 where: bonds (distance) C4'-P energy: -30.884 bonds (distance) P-C4' energy: -30.639 flat angles C4'-P-C4' energy: -28.870 flat angles P-C4'-P energy: -27.459 tors. eta vs tors. theta energy: -48.422 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.745 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -602.259470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.259470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.567945 (E_RNA) where: Base-Base interactions energy: -436.695 where: short stacking energy: -169.697 Base-Backbone interact. energy: -0.000 local terms energy: -165.872628 where: bonds (distance) C4'-P energy: -29.173 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -27.765 tors. eta vs tors. theta energy: -50.301 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -590.699095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.699095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.049889 (E_RNA) where: Base-Base interactions energy: -438.384 where: short stacking energy: -172.930 Base-Backbone interact. energy: -0.004 local terms energy: -152.662680 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -28.779 flat angles C4'-P-C4' energy: -32.154 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -47.559 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -589.280899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.280899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.576350 (E_RNA) where: Base-Base interactions energy: -428.637 where: short stacking energy: -166.410 Base-Backbone interact. energy: -0.002 local terms energy: -160.937726 where: bonds (distance) C4'-P energy: -26.436 bonds (distance) P-C4' energy: -28.640 flat angles C4'-P-C4' energy: -32.226 flat angles P-C4'-P energy: -23.513 tors. eta vs tors. theta energy: -50.123 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -586.028603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.028603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.164912 (E_RNA) where: Base-Base interactions energy: -433.955 where: short stacking energy: -169.550 Base-Backbone interact. energy: -0.001 local terms energy: -152.701807 where: bonds (distance) C4'-P energy: -24.449 bonds (distance) P-C4' energy: -28.067 flat angles C4'-P-C4' energy: -27.557 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -50.498 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.492 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -571.115939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.115939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.552848 (E_RNA) where: Base-Base interactions energy: -422.662 where: short stacking energy: -163.970 Base-Backbone interact. energy: -0.577 local terms energy: -148.313979 where: bonds (distance) C4'-P energy: -24.519 bonds (distance) P-C4' energy: -25.733 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -45.252 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -566.333319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.333319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.948387 (E_RNA) where: Base-Base interactions energy: -419.975 where: short stacking energy: -161.032 Base-Backbone interact. energy: -0.001 local terms energy: -146.972808 where: bonds (distance) C4'-P energy: -23.847 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -21.368 tors. eta vs tors. theta energy: -45.926 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -589.325077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.325077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.536252 (E_RNA) where: Base-Base interactions energy: -436.593 where: short stacking energy: -171.091 Base-Backbone interact. energy: -0.283 local terms energy: -152.660118 where: bonds (distance) C4'-P energy: -16.441 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -34.206 flat angles P-C4'-P energy: -26.101 tors. eta vs tors. theta energy: -51.827 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -541.709004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.709004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.081563 (E_RNA) where: Base-Base interactions energy: -392.509 where: short stacking energy: -149.638 Base-Backbone interact. energy: -0.125 local terms energy: -150.448033 where: bonds (distance) C4'-P energy: -21.632 bonds (distance) P-C4' energy: -26.377 flat angles C4'-P-C4' energy: -29.610 flat angles P-C4'-P energy: -25.899 tors. eta vs tors. theta energy: -46.929 Dist. restrs. and SS energy: 1.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -555.109575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.109575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.684380 (E_RNA) where: Base-Base interactions energy: -420.733 where: short stacking energy: -159.439 Base-Backbone interact. energy: -0.003 local terms energy: -134.947700 where: bonds (distance) C4'-P energy: -16.522 bonds (distance) P-C4' energy: -16.601 flat angles C4'-P-C4' energy: -29.590 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -49.828 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -612.680535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.680535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.874788 (E_RNA) where: Base-Base interactions energy: -445.594 where: short stacking energy: -172.247 Base-Backbone interact. energy: -0.000 local terms energy: -167.280816 where: bonds (distance) C4'-P energy: -29.316 bonds (distance) P-C4' energy: -27.627 flat angles C4'-P-C4' energy: -33.351 flat angles P-C4'-P energy: -28.261 tors. eta vs tors. theta energy: -48.726 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -605.132209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.132209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.559645 (E_RNA) where: Base-Base interactions energy: -443.097 where: short stacking energy: -169.219 Base-Backbone interact. energy: -0.001 local terms energy: -162.461408 where: bonds (distance) C4'-P energy: -30.353 bonds (distance) P-C4' energy: -24.487 flat angles C4'-P-C4' energy: -33.089 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -50.777 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -587.933184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.933184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.256611 (E_RNA) where: Base-Base interactions energy: -427.433 where: short stacking energy: -164.090 Base-Backbone interact. energy: -0.002 local terms energy: -160.821293 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -30.822 flat angles C4'-P-C4' energy: -35.403 flat angles P-C4'-P energy: -24.117 tors. eta vs tors. theta energy: -48.501 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -580.778920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.778920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.994740 (E_RNA) where: Base-Base interactions energy: -425.881 where: short stacking energy: -169.789 Base-Backbone interact. energy: -0.032 local terms energy: -155.772089 where: bonds (distance) C4'-P energy: -26.411 bonds (distance) P-C4' energy: -21.754 flat angles C4'-P-C4' energy: -34.067 flat angles P-C4'-P energy: -23.131 tors. eta vs tors. theta energy: -50.409 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.691 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -580.068889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.068889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.461631 (E_RNA) where: Base-Base interactions energy: -419.031 where: short stacking energy: -160.819 Base-Backbone interact. energy: -0.010 local terms energy: -163.789562 where: bonds (distance) C4'-P energy: -31.542 bonds (distance) P-C4' energy: -25.331 flat angles C4'-P-C4' energy: -32.839 flat angles P-C4'-P energy: -24.054 tors. eta vs tors. theta energy: -50.024 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.368 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -568.317770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.317770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.476189 (E_RNA) where: Base-Base interactions energy: -415.793 where: short stacking energy: -155.862 Base-Backbone interact. energy: -0.022 local terms energy: -152.660694 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -26.795 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -24.551 tors. eta vs tors. theta energy: -45.411 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -567.010360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.010360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.239912 (E_RNA) where: Base-Base interactions energy: -424.636 where: short stacking energy: -159.664 Base-Backbone interact. energy: -0.042 local terms energy: -142.561719 where: bonds (distance) C4'-P energy: -20.539 bonds (distance) P-C4' energy: -21.679 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -19.526 tors. eta vs tors. theta energy: -48.621 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -540.357949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.357949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.919302 (E_RNA) where: Base-Base interactions energy: -407.187 where: short stacking energy: -156.475 Base-Backbone interact. energy: -0.046 local terms energy: -133.686170 where: bonds (distance) C4'-P energy: -16.537 bonds (distance) P-C4' energy: -24.277 flat angles C4'-P-C4' energy: -29.570 flat angles P-C4'-P energy: -17.124 tors. eta vs tors. theta energy: -46.179 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -562.266069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.266069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.345485 (E_RNA) where: Base-Base interactions energy: -420.981 where: short stacking energy: -163.892 Base-Backbone interact. energy: -0.123 local terms energy: -143.291222 where: bonds (distance) C4'-P energy: -18.254 bonds (distance) P-C4' energy: -23.731 flat angles C4'-P-C4' energy: -29.576 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -48.048 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.050 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -550.663710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.663710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.121889 (E_RNA) where: Base-Base interactions energy: -409.762 where: short stacking energy: -150.356 Base-Backbone interact. energy: -0.001 local terms energy: -141.358569 where: bonds (distance) C4'-P energy: -19.274 bonds (distance) P-C4' energy: -20.362 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -21.320 tors. eta vs tors. theta energy: -50.066 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -612.487793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.487793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.783379 (E_RNA) where: Base-Base interactions energy: -441.503 where: short stacking energy: -172.027 Base-Backbone interact. energy: -0.041 local terms energy: -171.239028 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -33.501 flat angles C4'-P-C4' energy: -34.919 flat angles P-C4'-P energy: -24.129 tors. eta vs tors. theta energy: -52.256 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -606.233091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.233091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.319499 (E_RNA) where: Base-Base interactions energy: -445.294 where: short stacking energy: -175.896 Base-Backbone interact. energy: -0.002 local terms energy: -161.023874 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -27.662 flat angles C4'-P-C4' energy: -32.874 flat angles P-C4'-P energy: -23.897 tors. eta vs tors. theta energy: -52.058 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -595.807973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.807973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.000236 (E_RNA) where: Base-Base interactions energy: -434.100 where: short stacking energy: -167.626 Base-Backbone interact. energy: -0.001 local terms energy: -161.899413 where: bonds (distance) C4'-P energy: -25.604 bonds (distance) P-C4' energy: -28.092 flat angles C4'-P-C4' energy: -34.724 flat angles P-C4'-P energy: -25.597 tors. eta vs tors. theta energy: -47.882 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -581.540973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.540973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.301182 (E_RNA) where: Base-Base interactions energy: -428.159 where: short stacking energy: -164.405 Base-Backbone interact. energy: -0.046 local terms energy: -156.841630 where: bonds (distance) C4'-P energy: -26.706 bonds (distance) P-C4' energy: -29.558 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -19.923 tors. eta vs tors. theta energy: -48.672 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.745 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -561.330297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.330297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.027876 (E_RNA) where: Base-Base interactions energy: -413.251 where: short stacking energy: -159.123 Base-Backbone interact. energy: -0.295 local terms energy: -148.481999 where: bonds (distance) C4'-P energy: -27.570 bonds (distance) P-C4' energy: -28.412 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -16.111 tors. eta vs tors. theta energy: -46.219 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -573.270547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.270547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.619716 (E_RNA) where: Base-Base interactions energy: -421.051 where: short stacking energy: -166.208 Base-Backbone interact. energy: -0.002 local terms energy: -153.467656 where: bonds (distance) C4'-P energy: -26.660 bonds (distance) P-C4' energy: -23.132 flat angles C4'-P-C4' energy: -35.231 flat angles P-C4'-P energy: -18.433 tors. eta vs tors. theta energy: -50.011 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.902 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -566.500352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.500352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.912417 (E_RNA) where: Base-Base interactions energy: -428.535 where: short stacking energy: -170.834 Base-Backbone interact. energy: -0.002 local terms energy: -138.376018 where: bonds (distance) C4'-P energy: -24.971 bonds (distance) P-C4' energy: -24.576 flat angles C4'-P-C4' energy: -22.740 flat angles P-C4'-P energy: -19.403 tors. eta vs tors. theta energy: -46.686 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -541.059994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.059994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.971167 (E_RNA) where: Base-Base interactions energy: -391.002 where: short stacking energy: -152.757 Base-Backbone interact. energy: -0.075 local terms energy: -150.894581 where: bonds (distance) C4'-P energy: -23.379 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -35.621 flat angles P-C4'-P energy: -18.568 tors. eta vs tors. theta energy: -48.784 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -555.725631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.725631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.044517 (E_RNA) where: Base-Base interactions energy: -421.727 where: short stacking energy: -157.821 Base-Backbone interact. energy: -0.009 local terms energy: -134.308962 where: bonds (distance) C4'-P energy: -19.545 bonds (distance) P-C4' energy: -20.443 flat angles C4'-P-C4' energy: -27.441 flat angles P-C4'-P energy: -19.227 tors. eta vs tors. theta energy: -47.652 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -551.694844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.694844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.256155 (E_RNA) where: Base-Base interactions energy: -402.807 where: short stacking energy: -155.795 Base-Backbone interact. energy: -0.009 local terms energy: -149.440142 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -25.884 flat angles C4'-P-C4' energy: -29.389 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -45.864 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -605.195924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.195924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.504530 (E_RNA) where: Base-Base interactions energy: -443.898 where: short stacking energy: -172.237 Base-Backbone interact. energy: -0.123 local terms energy: -161.544884 where: bonds (distance) C4'-P energy: -25.116 bonds (distance) P-C4' energy: -27.879 flat angles C4'-P-C4' energy: -33.159 flat angles P-C4'-P energy: -25.144 tors. eta vs tors. theta energy: -50.247 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -607.285617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.285617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.677490 (E_RNA) where: Base-Base interactions energy: -440.588 where: short stacking energy: -174.640 Base-Backbone interact. energy: -0.082 local terms energy: -167.969949 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -29.836 flat angles C4'-P-C4' energy: -34.194 flat angles P-C4'-P energy: -27.535 tors. eta vs tors. theta energy: -50.323 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.962 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -597.859298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.859298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.042334 (E_RNA) where: Base-Base interactions energy: -439.160 where: short stacking energy: -172.018 Base-Backbone interact. energy: -0.041 local terms energy: -158.840416 where: bonds (distance) C4'-P energy: -29.635 bonds (distance) P-C4' energy: -21.240 flat angles C4'-P-C4' energy: -34.796 flat angles P-C4'-P energy: -24.186 tors. eta vs tors. theta energy: -48.984 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -584.537786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.537786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.730070 (E_RNA) where: Base-Base interactions energy: -428.141 where: short stacking energy: -164.604 Base-Backbone interact. energy: -0.004 local terms energy: -156.585088 where: bonds (distance) C4'-P energy: -24.606 bonds (distance) P-C4' energy: -27.444 flat angles C4'-P-C4' energy: -32.035 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -49.425 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -581.431922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.431922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.836384 (E_RNA) where: Base-Base interactions energy: -429.625 where: short stacking energy: -162.952 Base-Backbone interact. energy: -0.001 local terms energy: -152.210569 where: bonds (distance) C4'-P energy: -21.157 bonds (distance) P-C4' energy: -26.164 flat angles C4'-P-C4' energy: -34.676 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -48.521 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -570.774595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.774595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.088934 (E_RNA) where: Base-Base interactions energy: -419.600 where: short stacking energy: -161.763 Base-Backbone interact. energy: -0.003 local terms energy: -151.484996 where: bonds (distance) C4'-P energy: -23.791 bonds (distance) P-C4' energy: -31.194 flat angles C4'-P-C4' energy: -26.176 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -46.875 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -573.889474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.889474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.293721 (E_RNA) where: Base-Base interactions energy: -414.642 where: short stacking energy: -162.944 Base-Backbone interact. energy: -0.123 local terms energy: -159.528925 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -25.878 flat angles C4'-P-C4' energy: -36.186 flat angles P-C4'-P energy: -24.561 tors. eta vs tors. theta energy: -49.989 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -556.563744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.563744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.827236 (E_RNA) where: Base-Base interactions energy: -415.304 where: short stacking energy: -157.137 Base-Backbone interact. energy: -0.020 local terms energy: -141.503286 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -20.846 flat angles C4'-P-C4' energy: -29.349 flat angles P-C4'-P energy: -17.873 tors. eta vs tors. theta energy: -49.376 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -531.171818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.171818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.939374 (E_RNA) where: Base-Base interactions energy: -403.616 where: short stacking energy: -157.457 Base-Backbone interact. energy: -0.075 local terms energy: -132.248601 where: bonds (distance) C4'-P energy: -12.900 bonds (distance) P-C4' energy: -19.731 flat angles C4'-P-C4' energy: -31.930 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -47.651 Dist. restrs. and SS energy: 4.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -548.524793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.524793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.833379 (E_RNA) where: Base-Base interactions energy: -413.676 where: short stacking energy: -157.898 Base-Backbone interact. energy: 0.694 local terms energy: -136.475348 where: bonds (distance) C4'-P energy: -18.085 bonds (distance) P-C4' energy: -24.483 flat angles C4'-P-C4' energy: -28.371 flat angles P-C4'-P energy: -19.148 tors. eta vs tors. theta energy: -46.387 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.625 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -601.033980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.033980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.211333 (E_RNA) where: Base-Base interactions energy: -445.633 where: short stacking energy: -172.652 Base-Backbone interact. energy: -0.003 local terms energy: -155.575281 where: bonds (distance) C4'-P energy: -28.859 bonds (distance) P-C4' energy: -30.403 flat angles C4'-P-C4' energy: -26.077 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -48.613 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -594.493207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.493207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.556811 (E_RNA) where: Base-Base interactions energy: -434.281 where: short stacking energy: -163.762 Base-Backbone interact. energy: -0.010 local terms energy: -161.661772 where: bonds (distance) C4'-P energy: -20.978 bonds (distance) P-C4' energy: -33.654 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -25.989 tors. eta vs tors. theta energy: -48.857 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.397 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -599.501905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.501905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.601161 (E_RNA) where: Base-Base interactions energy: -432.121 where: short stacking energy: -166.493 Base-Backbone interact. energy: -0.074 local terms energy: -167.405806 where: bonds (distance) C4'-P energy: -31.922 bonds (distance) P-C4' energy: -29.503 flat angles C4'-P-C4' energy: -29.652 flat angles P-C4'-P energy: -25.102 tors. eta vs tors. theta energy: -51.227 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -595.849919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.849919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.165081 (E_RNA) where: Base-Base interactions energy: -440.404 where: short stacking energy: -173.474 Base-Backbone interact. energy: -0.043 local terms energy: -155.718171 where: bonds (distance) C4'-P energy: -24.477 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -31.419 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -51.404 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -588.056757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.056757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.319053 (E_RNA) where: Base-Base interactions energy: -432.905 where: short stacking energy: -167.741 Base-Backbone interact. energy: -0.002 local terms energy: -156.548533 where: bonds (distance) C4'-P energy: -25.290 bonds (distance) P-C4' energy: -29.480 flat angles C4'-P-C4' energy: -30.180 flat angles P-C4'-P energy: -22.303 tors. eta vs tors. theta energy: -49.296 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.136 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -577.360819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.360819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.572461 (E_RNA) where: Base-Base interactions energy: -429.726 where: short stacking energy: -167.478 Base-Backbone interact. energy: -0.006 local terms energy: -147.839874 where: bonds (distance) C4'-P energy: -14.955 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -25.692 tors. eta vs tors. theta energy: -50.164 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -560.532190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.532190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.821567 (E_RNA) where: Base-Base interactions energy: -418.007 where: short stacking energy: -162.676 Base-Backbone interact. energy: -0.005 local terms energy: -142.809145 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -29.903 flat angles P-C4'-P energy: -19.007 tors. eta vs tors. theta energy: -44.850 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -570.773705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.773705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.924848 (E_RNA) where: Base-Base interactions energy: -422.512 where: short stacking energy: -163.526 Base-Backbone interact. energy: -0.019 local terms energy: -148.605006 where: bonds (distance) C4'-P energy: -23.266 bonds (distance) P-C4' energy: -22.132 flat angles C4'-P-C4' energy: -29.746 flat angles P-C4'-P energy: -24.511 tors. eta vs tors. theta energy: -48.951 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -558.510517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.510517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.011521 (E_RNA) where: Base-Base interactions energy: -417.485 where: short stacking energy: -161.684 Base-Backbone interact. energy: -0.001 local terms energy: -142.720932 where: bonds (distance) C4'-P energy: -17.957 bonds (distance) P-C4' energy: -23.197 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -47.860 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.195 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -526.182621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.182621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.437380 (E_RNA) where: Base-Base interactions energy: -392.289 where: short stacking energy: -145.264 Base-Backbone interact. energy: -0.004 local terms energy: -134.143963 where: bonds (distance) C4'-P energy: -28.655 bonds (distance) P-C4' energy: -16.568 flat angles C4'-P-C4' energy: -28.769 flat angles P-C4'-P energy: -14.274 tors. eta vs tors. theta energy: -45.878 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -607.263604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.263604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.567488 (E_RNA) where: Base-Base interactions energy: -441.630 where: short stacking energy: -168.877 Base-Backbone interact. energy: -0.003 local terms energy: -165.935248 where: bonds (distance) C4'-P energy: -28.148 bonds (distance) P-C4' energy: -26.447 flat angles C4'-P-C4' energy: -34.504 flat angles P-C4'-P energy: -26.295 tors. eta vs tors. theta energy: -50.541 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -602.137936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.137936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.161681 (E_RNA) where: Base-Base interactions energy: -443.326 where: short stacking energy: -177.107 Base-Backbone interact. energy: -0.212 local terms energy: -158.623164 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -27.822 flat angles C4'-P-C4' energy: -33.997 flat angles P-C4'-P energy: -26.068 tors. eta vs tors. theta energy: -48.132 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -597.017042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.017042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.241936 (E_RNA) where: Base-Base interactions energy: -441.679 where: short stacking energy: -172.540 Base-Backbone interact. energy: -0.044 local terms energy: -156.031526 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -25.630 flat angles C4'-P-C4' energy: -32.621 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -47.816 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.512 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -588.997693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.997693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.006360 (E_RNA) where: Base-Base interactions energy: -429.632 where: short stacking energy: -167.041 Base-Backbone interact. energy: -0.006 local terms energy: -159.368270 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -30.865 flat angles C4'-P-C4' energy: -27.175 flat angles P-C4'-P energy: -24.984 tors. eta vs tors. theta energy: -52.391 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -575.869075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.869075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.056307 (E_RNA) where: Base-Base interactions energy: -429.726 where: short stacking energy: -165.827 Base-Backbone interact. energy: -0.042 local terms energy: -146.419170 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -27.495 flat angles C4'-P-C4' energy: -28.007 flat angles P-C4'-P energy: -17.918 tors. eta vs tors. theta energy: -48.247 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -578.077411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.077411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.486266 (E_RNA) where: Base-Base interactions energy: -426.784 where: short stacking energy: -162.679 Base-Backbone interact. energy: -0.086 local terms energy: -151.616691 where: bonds (distance) C4'-P energy: -18.876 bonds (distance) P-C4' energy: -29.760 flat angles C4'-P-C4' energy: -30.058 flat angles P-C4'-P energy: -24.000 tors. eta vs tors. theta energy: -48.921 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -562.131667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.131667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.558841 (E_RNA) where: Base-Base interactions energy: -418.065 where: short stacking energy: -163.088 Base-Backbone interact. energy: -0.125 local terms energy: -144.368887 where: bonds (distance) C4'-P energy: -18.902 bonds (distance) P-C4' energy: -28.605 flat angles C4'-P-C4' energy: -27.795 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -45.321 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -565.527063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.527063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.923031 (E_RNA) where: Base-Base interactions energy: -415.407 where: short stacking energy: -157.275 Base-Backbone interact. energy: -0.002 local terms energy: -150.514650 where: bonds (distance) C4'-P energy: -30.792 bonds (distance) P-C4' energy: -24.845 flat angles C4'-P-C4' energy: -28.479 flat angles P-C4'-P energy: -19.208 tors. eta vs tors. theta energy: -47.191 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -568.256313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.256313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.508091 (E_RNA) where: Base-Base interactions energy: -428.505 where: short stacking energy: -165.574 Base-Backbone interact. energy: -0.324 local terms energy: -139.678509 where: bonds (distance) C4'-P energy: -16.754 bonds (distance) P-C4' energy: -24.516 flat angles C4'-P-C4' energy: -28.707 flat angles P-C4'-P energy: -20.999 tors. eta vs tors. theta energy: -48.703 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -536.047908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.047908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.443372 (E_RNA) where: Base-Base interactions energy: -403.631 where: short stacking energy: -149.323 Base-Backbone interact. energy: -0.009 local terms energy: -132.802807 where: bonds (distance) C4'-P energy: -20.123 bonds (distance) P-C4' energy: -22.056 flat angles C4'-P-C4' energy: -25.250 flat angles P-C4'-P energy: -17.370 tors. eta vs tors. theta energy: -48.004 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -615.552475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.552475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.602905 (E_RNA) where: Base-Base interactions energy: -445.334 where: short stacking energy: -167.661 Base-Backbone interact. energy: -0.280 local terms energy: -169.989114 where: bonds (distance) C4'-P energy: -33.171 bonds (distance) P-C4' energy: -29.263 flat angles C4'-P-C4' energy: -31.106 flat angles P-C4'-P energy: -26.745 tors. eta vs tors. theta energy: -49.705 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -605.720167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.720167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.074299 (E_RNA) where: Base-Base interactions energy: -438.426 where: short stacking energy: -172.534 Base-Backbone interact. energy: -0.498 local terms energy: -167.150602 where: bonds (distance) C4'-P energy: -27.078 bonds (distance) P-C4' energy: -29.936 flat angles C4'-P-C4' energy: -33.479 flat angles P-C4'-P energy: -25.148 tors. eta vs tors. theta energy: -51.510 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -598.199109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.199109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.291443 (E_RNA) where: Base-Base interactions energy: -433.071 where: short stacking energy: -164.734 Base-Backbone interact. energy: -0.001 local terms energy: -165.219232 where: bonds (distance) C4'-P energy: -24.815 bonds (distance) P-C4' energy: -31.830 flat angles C4'-P-C4' energy: -32.255 flat angles P-C4'-P energy: -27.632 tors. eta vs tors. theta energy: -48.687 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -588.206632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.206632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.661945 (E_RNA) where: Base-Base interactions energy: -426.391 where: short stacking energy: -160.363 Base-Backbone interact. energy: 1.114 local terms energy: -163.384355 where: bonds (distance) C4'-P energy: -29.037 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -32.634 flat angles P-C4'-P energy: -25.620 tors. eta vs tors. theta energy: -47.679 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -581.221678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.221678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.406631 (E_RNA) where: Base-Base interactions energy: -434.587 where: short stacking energy: -164.399 Base-Backbone interact. energy: -0.042 local terms energy: -146.778112 where: bonds (distance) C4'-P energy: -24.731 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -29.144 flat angles P-C4'-P energy: -20.999 tors. eta vs tors. theta energy: -48.661 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -579.548152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.548152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.815232 (E_RNA) where: Base-Base interactions energy: -427.329 where: short stacking energy: -160.853 Base-Backbone interact. energy: -0.003 local terms energy: -152.483165 where: bonds (distance) C4'-P energy: -20.788 bonds (distance) P-C4' energy: -31.264 flat angles C4'-P-C4' energy: -29.551 flat angles P-C4'-P energy: -23.289 tors. eta vs tors. theta energy: -47.591 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -577.850248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.850248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.328902 (E_RNA) where: Base-Base interactions energy: -430.956 where: short stacking energy: -163.779 Base-Backbone interact. energy: -0.042 local terms energy: -147.330948 where: bonds (distance) C4'-P energy: -22.222 bonds (distance) P-C4' energy: -20.127 flat angles C4'-P-C4' energy: -33.365 flat angles P-C4'-P energy: -20.859 tors. eta vs tors. theta energy: -50.759 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -567.421534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.421534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.991562 (E_RNA) where: Base-Base interactions energy: -416.253 where: short stacking energy: -162.279 Base-Backbone interact. energy: -0.589 local terms energy: -151.150373 where: bonds (distance) C4'-P energy: -19.293 bonds (distance) P-C4' energy: -24.374 flat angles C4'-P-C4' energy: -31.385 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: -52.001 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -545.001044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.001044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.341501 (E_RNA) where: Base-Base interactions energy: -408.203 where: short stacking energy: -155.037 Base-Backbone interact. energy: 4.928 local terms energy: -142.066564 where: bonds (distance) C4'-P energy: -22.698 bonds (distance) P-C4' energy: -19.908 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -20.515 tors. eta vs tors. theta energy: -49.464 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -550.627039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.627039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.128268 (E_RNA) where: Base-Base interactions energy: -398.944 where: short stacking energy: -155.398 Base-Backbone interact. energy: -0.280 local terms energy: -151.904111 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -21.809 tors. eta vs tors. theta energy: -47.826 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -603.351606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.351606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.542240 (E_RNA) where: Base-Base interactions energy: -440.542 where: short stacking energy: -171.618 Base-Backbone interact. energy: -0.158 local terms energy: -162.842629 where: bonds (distance) C4'-P energy: -23.810 bonds (distance) P-C4' energy: -28.335 flat angles C4'-P-C4' energy: -31.819 flat angles P-C4'-P energy: -26.062 tors. eta vs tors. theta energy: -52.816 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -605.262024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.262024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.289978 (E_RNA) where: Base-Base interactions energy: -443.588 where: short stacking energy: -173.800 Base-Backbone interact. energy: -0.042 local terms energy: -161.659966 where: bonds (distance) C4'-P energy: -30.564 bonds (distance) P-C4' energy: -25.667 flat angles C4'-P-C4' energy: -30.985 flat angles P-C4'-P energy: -22.632 tors. eta vs tors. theta energy: -51.812 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -597.650553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.650553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.874552 (E_RNA) where: Base-Base interactions energy: -440.639 where: short stacking energy: -172.581 Base-Backbone interact. energy: -0.003 local terms energy: -157.233307 where: bonds (distance) C4'-P energy: -21.970 bonds (distance) P-C4' energy: -30.298 flat angles C4'-P-C4' energy: -33.564 flat angles P-C4'-P energy: -20.990 tors. eta vs tors. theta energy: -50.411 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -577.632876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.632876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.827890 (E_RNA) where: Base-Base interactions energy: -437.072 where: short stacking energy: -166.833 Base-Backbone interact. energy: -0.363 local terms energy: -140.554323 where: bonds (distance) C4'-P energy: -18.265 bonds (distance) P-C4' energy: -22.466 flat angles C4'-P-C4' energy: -26.068 flat angles P-C4'-P energy: -22.842 tors. eta vs tors. theta energy: -50.913 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -570.960431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.960431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.102466 (E_RNA) where: Base-Base interactions energy: -419.170 where: short stacking energy: -160.655 Base-Backbone interact. energy: -0.001 local terms energy: -151.931221 where: bonds (distance) C4'-P energy: -24.262 bonds (distance) P-C4' energy: -23.928 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -25.200 tors. eta vs tors. theta energy: -47.149 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -589.511467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.511467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.636754 (E_RNA) where: Base-Base interactions energy: -426.369 where: short stacking energy: -166.299 Base-Backbone interact. energy: -0.122 local terms energy: -163.146346 where: bonds (distance) C4'-P energy: -29.377 bonds (distance) P-C4' energy: -25.400 flat angles C4'-P-C4' energy: -33.200 flat angles P-C4'-P energy: -25.321 tors. eta vs tors. theta energy: -49.848 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -570.020666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.020666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.389831 (E_RNA) where: Base-Base interactions energy: -421.165 where: short stacking energy: -160.226 Base-Backbone interact. energy: -0.019 local terms energy: -149.205772 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -27.592 flat angles C4'-P-C4' energy: -32.672 flat angles P-C4'-P energy: -19.709 tors. eta vs tors. theta energy: -47.334 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -576.480259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.480259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.421807 (E_RNA) where: Base-Base interactions energy: -423.421 where: short stacking energy: -162.580 Base-Backbone interact. energy: -0.001 local terms energy: -154.000113 where: bonds (distance) C4'-P energy: -25.810 bonds (distance) P-C4' energy: -21.881 flat angles C4'-P-C4' energy: -33.847 flat angles P-C4'-P energy: -21.168 tors. eta vs tors. theta energy: -51.294 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -535.095403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.095403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.695260 (E_RNA) where: Base-Base interactions energy: -396.387 where: short stacking energy: -149.721 Base-Backbone interact. energy: -0.050 local terms energy: -139.258269 where: bonds (distance) C4'-P energy: -20.778 bonds (distance) P-C4' energy: -28.621 flat angles C4'-P-C4' energy: -24.274 flat angles P-C4'-P energy: -16.877 tors. eta vs tors. theta energy: -48.709 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -527.001382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.001382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.293086 (E_RNA) where: Base-Base interactions energy: -391.867 where: short stacking energy: -152.326 Base-Backbone interact. energy: -0.006 local terms energy: -136.419913 where: bonds (distance) C4'-P energy: -19.410 bonds (distance) P-C4' energy: -16.393 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -20.937 tors. eta vs tors. theta energy: -48.713 Dist. restrs. and SS energy: 1.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -611.587336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.587336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.662371 (E_RNA) where: Base-Base interactions energy: -446.551 where: short stacking energy: -177.096 Base-Backbone interact. energy: -0.042 local terms energy: -165.069857 where: bonds (distance) C4'-P energy: -29.940 bonds (distance) P-C4' energy: -28.844 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -51.744 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -596.140010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.140010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.227448 (E_RNA) where: Base-Base interactions energy: -437.647 where: short stacking energy: -171.095 Base-Backbone interact. energy: -0.004 local terms energy: -158.575829 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -32.015 flat angles C4'-P-C4' energy: -29.518 flat angles P-C4'-P energy: -25.377 tors. eta vs tors. theta energy: -48.691 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -587.086016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.086016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.570047 (E_RNA) where: Base-Base interactions energy: -431.791 where: short stacking energy: -168.833 Base-Backbone interact. energy: -0.123 local terms energy: -155.656679 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -28.394 flat angles C4'-P-C4' energy: -29.218 flat angles P-C4'-P energy: -22.992 tors. eta vs tors. theta energy: -49.969 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -587.674383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.674383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.459903 (E_RNA) where: Base-Base interactions energy: -435.414 where: short stacking energy: -173.423 Base-Backbone interact. energy: -0.242 local terms energy: -152.803898 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -23.718 flat angles C4'-P-C4' energy: -30.707 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -50.695 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -579.660226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.660226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.946756 (E_RNA) where: Base-Base interactions energy: -431.083 where: short stacking energy: -166.613 Base-Backbone interact. energy: -0.001 local terms energy: -148.862791 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -23.795 flat angles C4'-P-C4' energy: -30.318 flat angles P-C4'-P energy: -20.422 tors. eta vs tors. theta energy: -48.730 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -573.127177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.127177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.354343 (E_RNA) where: Base-Base interactions energy: -424.389 where: short stacking energy: -160.509 Base-Backbone interact. energy: -0.009 local terms energy: -148.957115 where: bonds (distance) C4'-P energy: -20.141 bonds (distance) P-C4' energy: -23.104 flat angles C4'-P-C4' energy: -32.552 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -48.412 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -571.980317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.980317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.158420 (E_RNA) where: Base-Base interactions energy: -411.196 where: short stacking energy: -162.926 Base-Backbone interact. energy: -0.026 local terms energy: -160.936929 where: bonds (distance) C4'-P energy: -27.482 bonds (distance) P-C4' energy: -26.735 flat angles C4'-P-C4' energy: -30.394 flat angles P-C4'-P energy: -26.722 tors. eta vs tors. theta energy: -49.604 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -567.563184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.563184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.745216 (E_RNA) where: Base-Base interactions energy: -427.049 where: short stacking energy: -162.517 Base-Backbone interact. energy: -0.158 local terms energy: -140.538073 where: bonds (distance) C4'-P energy: -21.930 bonds (distance) P-C4' energy: -24.183 flat angles C4'-P-C4' energy: -32.291 flat angles P-C4'-P energy: -12.942 tors. eta vs tors. theta energy: -49.193 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -549.412022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.412022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.702482 (E_RNA) where: Base-Base interactions energy: -416.755 where: short stacking energy: -159.184 Base-Backbone interact. energy: -0.002 local terms energy: -132.945196 where: bonds (distance) C4'-P energy: -14.028 bonds (distance) P-C4' energy: -24.694 flat angles C4'-P-C4' energy: -31.385 flat angles P-C4'-P energy: -18.412 tors. eta vs tors. theta energy: -44.427 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -548.646813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.646813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.958240 (E_RNA) where: Base-Base interactions energy: -412.668 where: short stacking energy: -152.804 Base-Backbone interact. energy: -0.046 local terms energy: -136.244278 where: bonds (distance) C4'-P energy: -17.263 bonds (distance) P-C4' energy: -29.152 flat angles C4'-P-C4' energy: -27.030 flat angles P-C4'-P energy: -18.870 tors. eta vs tors. theta energy: -43.931 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -607.945459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.945459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.158971 (E_RNA) where: Base-Base interactions energy: -449.299 where: short stacking energy: -175.154 Base-Backbone interact. energy: -0.003 local terms energy: -158.856385 where: bonds (distance) C4'-P energy: -28.041 bonds (distance) P-C4' energy: -28.694 flat angles C4'-P-C4' energy: -27.239 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -51.112 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -597.191009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.191009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.303410 (E_RNA) where: Base-Base interactions energy: -436.275 where: short stacking energy: -167.546 Base-Backbone interact. energy: -0.156 local terms energy: -160.872225 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -28.270 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -26.072 tors. eta vs tors. theta energy: -51.191 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -595.842546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.842546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.883204 (E_RNA) where: Base-Base interactions energy: -443.517 where: short stacking energy: -168.977 Base-Backbone interact. energy: -0.001 local terms energy: -153.770610 where: bonds (distance) C4'-P energy: -19.296 bonds (distance) P-C4' energy: -28.314 flat angles C4'-P-C4' energy: -33.014 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -49.547 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.405 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -590.140531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.140531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.519088 (E_RNA) where: Base-Base interactions energy: -436.519 where: short stacking energy: -167.632 Base-Backbone interact. energy: -0.710 local terms energy: -154.496886 where: bonds (distance) C4'-P energy: -26.848 bonds (distance) P-C4' energy: -26.323 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -20.931 tors. eta vs tors. theta energy: -49.480 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.207 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -575.651199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.651199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.846033 (E_RNA) where: Base-Base interactions energy: -427.327 where: short stacking energy: -167.567 Base-Backbone interact. energy: -0.167 local terms energy: -148.352104 where: bonds (distance) C4'-P energy: -24.536 bonds (distance) P-C4' energy: -26.232 flat angles C4'-P-C4' energy: -28.344 flat angles P-C4'-P energy: -22.522 tors. eta vs tors. theta energy: -46.719 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -579.106365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.106365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.217890 (E_RNA) where: Base-Base interactions energy: -424.613 where: short stacking energy: -159.095 Base-Backbone interact. energy: 2.021 local terms energy: -156.625371 where: bonds (distance) C4'-P energy: -20.430 bonds (distance) P-C4' energy: -27.050 flat angles C4'-P-C4' energy: -33.011 flat angles P-C4'-P energy: -25.703 tors. eta vs tors. theta energy: -50.431 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -574.790181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.790181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.377471 (E_RNA) where: Base-Base interactions energy: -428.471 where: short stacking energy: -168.397 Base-Backbone interact. energy: -0.001 local terms energy: -146.905275 where: bonds (distance) C4'-P energy: -23.159 bonds (distance) P-C4' energy: -21.512 flat angles C4'-P-C4' energy: -27.523 flat angles P-C4'-P energy: -26.080 tors. eta vs tors. theta energy: -48.631 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -553.652868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.652868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.053902 (E_RNA) where: Base-Base interactions energy: -401.428 where: short stacking energy: -157.507 Base-Backbone interact. energy: -0.003 local terms energy: -152.623097 where: bonds (distance) C4'-P energy: -23.835 bonds (distance) P-C4' energy: -22.289 flat angles C4'-P-C4' energy: -31.958 flat angles P-C4'-P energy: -24.103 tors. eta vs tors. theta energy: -50.437 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -564.418956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.418956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.410139 (E_RNA) where: Base-Base interactions energy: -420.194 where: short stacking energy: -158.951 Base-Backbone interact. energy: -0.022 local terms energy: -145.195043 where: bonds (distance) C4'-P energy: -19.375 bonds (distance) P-C4' energy: -23.483 flat angles C4'-P-C4' energy: -31.644 flat angles P-C4'-P energy: -23.483 tors. eta vs tors. theta energy: -47.210 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -549.595648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.595648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.231570 (E_RNA) where: Base-Base interactions energy: -413.373 where: short stacking energy: -153.589 Base-Backbone interact. energy: -0.242 local terms energy: -136.617047 where: bonds (distance) C4'-P energy: -27.309 bonds (distance) P-C4' energy: -19.076 flat angles C4'-P-C4' energy: -26.215 flat angles P-C4'-P energy: -17.811 tors. eta vs tors. theta energy: -46.207 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -604.134687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.134687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.437970 (E_RNA) where: Base-Base interactions energy: -439.627 where: short stacking energy: -169.901 Base-Backbone interact. energy: -0.042 local terms energy: -164.769130 where: bonds (distance) C4'-P energy: -28.412 bonds (distance) P-C4' energy: -32.357 flat angles C4'-P-C4' energy: -31.128 flat angles P-C4'-P energy: -22.649 tors. eta vs tors. theta energy: -50.223 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -594.953213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.953213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.147249 (E_RNA) where: Base-Base interactions energy: -436.634 where: short stacking energy: -170.992 Base-Backbone interact. energy: -0.003 local terms energy: -158.509961 where: bonds (distance) C4'-P energy: -26.233 bonds (distance) P-C4' energy: -29.580 flat angles C4'-P-C4' energy: -32.104 flat angles P-C4'-P energy: -20.188 tors. eta vs tors. theta energy: -50.405 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -598.865045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.865045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.928797 (E_RNA) where: Base-Base interactions energy: -432.035 where: short stacking energy: -170.715 Base-Backbone interact. energy: -0.002 local terms energy: -166.892105 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -30.332 flat angles C4'-P-C4' energy: -34.815 flat angles P-C4'-P energy: -25.995 tors. eta vs tors. theta energy: -49.359 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -588.631958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.631958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.119624 (E_RNA) where: Base-Base interactions energy: -431.783 where: short stacking energy: -167.261 Base-Backbone interact. energy: -0.256 local terms energy: -157.259833 where: bonds (distance) C4'-P energy: -25.599 bonds (distance) P-C4' energy: -28.706 flat angles C4'-P-C4' energy: -32.859 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -49.364 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -580.541905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.541905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.861147 (E_RNA) where: Base-Base interactions energy: -424.279 where: short stacking energy: -167.797 Base-Backbone interact. energy: -0.006 local terms energy: -156.576134 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -29.324 flat angles C4'-P-C4' energy: -28.679 flat angles P-C4'-P energy: -22.071 tors. eta vs tors. theta energy: -49.424 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -563.299235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.299235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.694450 (E_RNA) where: Base-Base interactions energy: -413.544 where: short stacking energy: -162.640 Base-Backbone interact. energy: 0.805 local terms energy: -150.954761 where: bonds (distance) C4'-P energy: -24.540 bonds (distance) P-C4' energy: -24.723 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -20.588 tors. eta vs tors. theta energy: -49.789 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -568.437019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.437019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.568468 (E_RNA) where: Base-Base interactions energy: -425.525 where: short stacking energy: -160.858 Base-Backbone interact. energy: -0.001 local terms energy: -143.041990 where: bonds (distance) C4'-P energy: -28.076 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -25.583 flat angles P-C4'-P energy: -19.622 tors. eta vs tors. theta energy: -46.201 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -548.364407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.364407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.820348 (E_RNA) where: Base-Base interactions energy: -412.307 where: short stacking energy: -158.003 Base-Backbone interact. energy: -0.462 local terms energy: -136.051435 where: bonds (distance) C4'-P energy: -13.988 bonds (distance) P-C4' energy: -20.940 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: -50.665 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -542.595880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.595880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.954243 (E_RNA) where: Base-Base interactions energy: -402.641 where: short stacking energy: -151.436 Base-Backbone interact. energy: -0.001 local terms energy: -140.313020 where: bonds (distance) C4'-P energy: -16.700 bonds (distance) P-C4' energy: -24.231 flat angles C4'-P-C4' energy: -30.512 flat angles P-C4'-P energy: -20.146 tors. eta vs tors. theta energy: -48.723 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -547.820899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.820899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.210873 (E_RNA) where: Base-Base interactions energy: -405.587 where: short stacking energy: -150.308 Base-Backbone interact. energy: -0.003 local terms energy: -142.931353 where: bonds (distance) C4'-P energy: -21.773 bonds (distance) P-C4' energy: -24.524 flat angles C4'-P-C4' energy: -26.962 flat angles P-C4'-P energy: -21.490 tors. eta vs tors. theta energy: -48.183 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -609.598437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.598437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.832619 (E_RNA) where: Base-Base interactions energy: -447.978 where: short stacking energy: -173.446 Base-Backbone interact. energy: -0.614 local terms energy: -161.240583 where: bonds (distance) C4'-P energy: -27.841 bonds (distance) P-C4' energy: -26.271 flat angles C4'-P-C4' energy: -33.068 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: -51.576 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -594.446852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.446852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.611722 (E_RNA) where: Base-Base interactions energy: -445.874 where: short stacking energy: -168.452 Base-Backbone interact. energy: -0.001 local terms energy: -148.774705 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -28.048 flat angles C4'-P-C4' energy: -26.443 flat angles P-C4'-P energy: -25.843 tors. eta vs tors. theta energy: -47.419 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -596.026743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.026743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.235668 (E_RNA) where: Base-Base interactions energy: -437.465 where: short stacking energy: -170.297 Base-Backbone interact. energy: -0.001 local terms energy: -158.769782 where: bonds (distance) C4'-P energy: -25.305 bonds (distance) P-C4' energy: -28.447 flat angles C4'-P-C4' energy: -30.719 flat angles P-C4'-P energy: -21.070 tors. eta vs tors. theta energy: -53.230 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -590.720581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.720581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.009175 (E_RNA) where: Base-Base interactions energy: -432.100 where: short stacking energy: -169.099 Base-Backbone interact. energy: 1.888 local terms energy: -160.797518 where: bonds (distance) C4'-P energy: -28.640 bonds (distance) P-C4' energy: -31.594 flat angles C4'-P-C4' energy: -28.410 flat angles P-C4'-P energy: -21.910 tors. eta vs tors. theta energy: -50.244 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -574.557410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.557410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.811946 (E_RNA) where: Base-Base interactions energy: -418.449 where: short stacking energy: -156.666 Base-Backbone interact. energy: -0.000 local terms energy: -156.363074 where: bonds (distance) C4'-P energy: -29.464 bonds (distance) P-C4' energy: -25.661 flat angles C4'-P-C4' energy: -29.561 flat angles P-C4'-P energy: -26.440 tors. eta vs tors. theta energy: -45.238 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -573.722806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.722806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.972298 (E_RNA) where: Base-Base interactions energy: -423.950 where: short stacking energy: -167.966 Base-Backbone interact. energy: -0.007 local terms energy: -150.015408 where: bonds (distance) C4'-P energy: -21.260 bonds (distance) P-C4' energy: -27.535 flat angles C4'-P-C4' energy: -33.031 flat angles P-C4'-P energy: -17.289 tors. eta vs tors. theta energy: -50.900 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -552.529052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.529052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.090746 (E_RNA) where: Base-Base interactions energy: -395.646 where: short stacking energy: -148.707 Base-Backbone interact. energy: -0.043 local terms energy: -157.402325 where: bonds (distance) C4'-P energy: -28.238 bonds (distance) P-C4' energy: -29.234 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -20.305 tors. eta vs tors. theta energy: -49.413 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -561.415011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.415011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.047733 (E_RNA) where: Base-Base interactions energy: -415.508 where: short stacking energy: -158.303 Base-Backbone interact. energy: -0.003 local terms energy: -146.537096 where: bonds (distance) C4'-P energy: -19.792 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -28.904 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: -50.640 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -549.761466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.761466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.063724 (E_RNA) where: Base-Base interactions energy: -410.162 where: short stacking energy: -153.559 Base-Backbone interact. energy: -0.012 local terms energy: -139.889727 where: bonds (distance) C4'-P energy: -12.556 bonds (distance) P-C4' energy: -23.237 flat angles C4'-P-C4' energy: -33.371 flat angles P-C4'-P energy: -21.763 tors. eta vs tors. theta energy: -48.962 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -546.003523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.003523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.414949 (E_RNA) where: Base-Base interactions energy: -402.418 where: short stacking energy: -151.353 Base-Backbone interact. energy: -0.003 local terms energy: -144.043300 where: bonds (distance) C4'-P energy: -18.333 bonds (distance) P-C4' energy: -28.490 flat angles C4'-P-C4' energy: -25.902 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: -47.693 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -606.104665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.104665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.438534 (E_RNA) where: Base-Base interactions energy: -442.449 where: short stacking energy: -169.346 Base-Backbone interact. energy: -0.197 local terms energy: -163.792174 where: bonds (distance) C4'-P energy: -25.851 bonds (distance) P-C4' energy: -28.845 flat angles C4'-P-C4' energy: -32.802 flat angles P-C4'-P energy: -25.884 tors. eta vs tors. theta energy: -50.410 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -605.178851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.178851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.288455 (E_RNA) where: Base-Base interactions energy: -438.431 where: short stacking energy: -172.938 Base-Backbone interact. energy: -0.000 local terms energy: -166.857112 where: bonds (distance) C4'-P energy: -28.559 bonds (distance) P-C4' energy: -27.526 flat angles C4'-P-C4' energy: -36.366 flat angles P-C4'-P energy: -24.729 tors. eta vs tors. theta energy: -49.677 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -592.170408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.170408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.505821 (E_RNA) where: Base-Base interactions energy: -440.466 where: short stacking energy: -169.577 Base-Backbone interact. energy: -0.192 local terms energy: -151.847290 where: bonds (distance) C4'-P energy: -28.433 bonds (distance) P-C4' energy: -26.602 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -45.416 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -593.322045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.322045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.755252 (E_RNA) where: Base-Base interactions energy: -433.526 where: short stacking energy: -170.558 Base-Backbone interact. energy: -0.011 local terms energy: -160.218977 where: bonds (distance) C4'-P energy: -24.739 bonds (distance) P-C4' energy: -28.112 flat angles C4'-P-C4' energy: -35.924 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -50.660 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -575.953365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.953365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.232369 (E_RNA) where: Base-Base interactions energy: -426.958 where: short stacking energy: -165.877 Base-Backbone interact. energy: -0.004 local terms energy: -149.269777 where: bonds (distance) C4'-P energy: -18.452 bonds (distance) P-C4' energy: -24.400 flat angles C4'-P-C4' energy: -34.253 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -49.710 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -575.146767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.146767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.940044 (E_RNA) where: Base-Base interactions energy: -422.673 where: short stacking energy: -162.725 Base-Backbone interact. energy: -0.003 local terms energy: -153.264735 where: bonds (distance) C4'-P energy: -24.350 bonds (distance) P-C4' energy: -29.740 flat angles C4'-P-C4' energy: -30.025 flat angles P-C4'-P energy: -19.279 tors. eta vs tors. theta energy: -49.870 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -574.874823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.874823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.365569 (E_RNA) where: Base-Base interactions energy: -424.038 where: short stacking energy: -166.161 Base-Backbone interact. energy: -0.000 local terms energy: -151.327679 where: bonds (distance) C4'-P energy: -29.411 bonds (distance) P-C4' energy: -24.213 flat angles C4'-P-C4' energy: -31.765 flat angles P-C4'-P energy: -18.496 tors. eta vs tors. theta energy: -47.442 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -543.922463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.922463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.176115 (E_RNA) where: Base-Base interactions energy: -401.510 where: short stacking energy: -151.617 Base-Backbone interact. energy: -0.001 local terms energy: -142.665095 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -32.946 flat angles C4'-P-C4' energy: -25.525 flat angles P-C4'-P energy: -16.752 tors. eta vs tors. theta energy: -46.395 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -532.164135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.164135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.818592 (E_RNA) where: Base-Base interactions energy: -397.362 where: short stacking energy: -151.483 Base-Backbone interact. energy: -0.014 local terms energy: -135.442613 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -23.044 flat angles C4'-P-C4' energy: -28.244 flat angles P-C4'-P energy: -17.551 tors. eta vs tors. theta energy: -44.460 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -560.682037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.682037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.046890 (E_RNA) where: Base-Base interactions energy: -423.448 where: short stacking energy: -161.764 Base-Backbone interact. energy: -0.007 local terms energy: -137.591657 where: bonds (distance) C4'-P energy: -21.876 bonds (distance) P-C4' energy: -18.329 flat angles C4'-P-C4' energy: -25.832 flat angles P-C4'-P energy: -22.302 tors. eta vs tors. theta energy: -49.253 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -619.627354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.627354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.714963 (E_RNA) where: Base-Base interactions energy: -446.861 where: short stacking energy: -175.745 Base-Backbone interact. energy: -0.003 local terms energy: -173.113485 where: bonds (distance) C4'-P energy: -33.534 bonds (distance) P-C4' energy: -30.212 flat angles C4'-P-C4' energy: -32.612 flat angles P-C4'-P energy: -26.483 tors. eta vs tors. theta energy: -50.272 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -606.145684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.145684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.318407 (E_RNA) where: Base-Base interactions energy: -438.472 where: short stacking energy: -173.016 Base-Backbone interact. energy: -0.001 local terms energy: -167.846272 where: bonds (distance) C4'-P energy: -31.033 bonds (distance) P-C4' energy: -28.152 flat angles C4'-P-C4' energy: -32.977 flat angles P-C4'-P energy: -24.003 tors. eta vs tors. theta energy: -51.682 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -604.642425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.642425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.296076 (E_RNA) where: Base-Base interactions energy: -436.633 where: short stacking energy: -170.789 Base-Backbone interact. energy: -0.001 local terms energy: -168.662570 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -30.923 flat angles C4'-P-C4' energy: -31.573 flat angles P-C4'-P energy: -27.033 tors. eta vs tors. theta energy: -52.043 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -593.924512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.924512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.946629 (E_RNA) where: Base-Base interactions energy: -440.238 where: short stacking energy: -168.279 Base-Backbone interact. energy: -0.001 local terms energy: -153.707601 where: bonds (distance) C4'-P energy: -27.667 bonds (distance) P-C4' energy: -21.031 flat angles C4'-P-C4' energy: -33.330 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -48.611 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -593.103050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.103050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.216871 (E_RNA) where: Base-Base interactions energy: -442.091 where: short stacking energy: -172.873 Base-Backbone interact. energy: -0.292 local terms energy: -150.834113 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -24.471 flat angles C4'-P-C4' energy: -28.363 flat angles P-C4'-P energy: -23.691 tors. eta vs tors. theta energy: -49.556 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -580.136282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.136282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.314477 (E_RNA) where: Base-Base interactions energy: -425.304 where: short stacking energy: -164.237 Base-Backbone interact. energy: -0.000 local terms energy: -155.010199 where: bonds (distance) C4'-P energy: -28.748 bonds (distance) P-C4' energy: -24.525 flat angles C4'-P-C4' energy: -32.060 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -46.876 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -574.139095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.139095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.605190 (E_RNA) where: Base-Base interactions energy: -429.785 where: short stacking energy: -170.111 Base-Backbone interact. energy: -0.003 local terms energy: -144.817253 where: bonds (distance) C4'-P energy: -23.628 bonds (distance) P-C4' energy: -18.516 flat angles C4'-P-C4' energy: -32.215 flat angles P-C4'-P energy: -20.208 tors. eta vs tors. theta energy: -50.250 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -548.458490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.458490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.836636 (E_RNA) where: Base-Base interactions energy: -398.077 where: short stacking energy: -147.250 Base-Backbone interact. energy: -0.007 local terms energy: -150.753511 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -31.609 flat angles C4'-P-C4' energy: -28.593 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -44.498 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -558.461660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.461660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.987383 (E_RNA) where: Base-Base interactions energy: -413.345 where: short stacking energy: -162.477 Base-Backbone interact. energy: -0.017 local terms energy: -145.996673 where: bonds (distance) C4'-P energy: -26.613 bonds (distance) P-C4' energy: -22.163 flat angles C4'-P-C4' energy: -27.657 flat angles P-C4'-P energy: -21.259 tors. eta vs tors. theta energy: -48.305 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -557.529246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.529246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.603459 (E_RNA) where: Base-Base interactions energy: -417.412 where: short stacking energy: -158.205 Base-Backbone interact. energy: -0.003 local terms energy: -140.187525 where: bonds (distance) C4'-P energy: -20.318 bonds (distance) P-C4' energy: -23.234 flat angles C4'-P-C4' energy: -25.396 flat angles P-C4'-P energy: -21.382 tors. eta vs tors. theta energy: -49.858 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -608.275854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.275854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.860206 (E_RNA) where: Base-Base interactions energy: -446.720 where: short stacking energy: -173.677 Base-Backbone interact. energy: -0.003 local terms energy: -162.137678 where: bonds (distance) C4'-P energy: -25.702 bonds (distance) P-C4' energy: -28.182 flat angles C4'-P-C4' energy: -32.586 flat angles P-C4'-P energy: -25.404 tors. eta vs tors. theta energy: -50.263 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -600.459852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.459852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.695297 (E_RNA) where: Base-Base interactions energy: -444.527 where: short stacking energy: -172.368 Base-Backbone interact. energy: -0.003 local terms energy: -156.164495 where: bonds (distance) C4'-P energy: -29.522 bonds (distance) P-C4' energy: -22.169 flat angles C4'-P-C4' energy: -32.226 flat angles P-C4'-P energy: -20.964 tors. eta vs tors. theta energy: -51.283 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -596.093804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.093804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.252710 (E_RNA) where: Base-Base interactions energy: -442.459 where: short stacking energy: -172.084 Base-Backbone interact. energy: -0.001 local terms energy: -153.793200 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -23.389 flat angles C4'-P-C4' energy: -33.311 flat angles P-C4'-P energy: -25.462 tors. eta vs tors. theta energy: -47.616 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -589.957276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.957276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.044607 (E_RNA) where: Base-Base interactions energy: -434.092 where: short stacking energy: -166.963 Base-Backbone interact. energy: -0.087 local terms energy: -155.865641 where: bonds (distance) C4'-P energy: -24.245 bonds (distance) P-C4' energy: -32.038 flat angles C4'-P-C4' energy: -27.947 flat angles P-C4'-P energy: -23.010 tors. eta vs tors. theta energy: -48.626 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -577.696759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.696759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.503898 (E_RNA) where: Base-Base interactions energy: -432.890 where: short stacking energy: -168.272 Base-Backbone interact. energy: -0.211 local terms energy: -145.402368 where: bonds (distance) C4'-P energy: -21.439 bonds (distance) P-C4' energy: -22.838 flat angles C4'-P-C4' energy: -30.326 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -47.793 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -574.573855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.573855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.089661 (E_RNA) where: Base-Base interactions energy: -430.036 where: short stacking energy: -166.137 Base-Backbone interact. energy: -0.001 local terms energy: -145.053164 where: bonds (distance) C4'-P energy: -16.350 bonds (distance) P-C4' energy: -21.345 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -25.195 tors. eta vs tors. theta energy: -51.156 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -585.404162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.404162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.737672 (E_RNA) where: Base-Base interactions energy: -418.936 where: short stacking energy: -162.141 Base-Backbone interact. energy: -0.001 local terms energy: -166.800452 where: bonds (distance) C4'-P energy: -29.706 bonds (distance) P-C4' energy: -33.946 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -50.876 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -548.970893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.970893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.184301 (E_RNA) where: Base-Base interactions energy: -415.710 where: short stacking energy: -157.749 Base-Backbone interact. energy: -0.004 local terms energy: -133.470397 where: bonds (distance) C4'-P energy: -17.720 bonds (distance) P-C4' energy: -18.007 flat angles C4'-P-C4' energy: -26.646 flat angles P-C4'-P energy: -23.437 tors. eta vs tors. theta energy: -47.660 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -569.401019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.401019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.773765 (E_RNA) where: Base-Base interactions energy: -417.981 where: short stacking energy: -161.168 Base-Backbone interact. energy: -0.004 local terms energy: -151.788841 where: bonds (distance) C4'-P energy: -19.196 bonds (distance) P-C4' energy: -28.225 flat angles C4'-P-C4' energy: -30.378 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -51.073 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -549.242337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.242337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.270599 (E_RNA) where: Base-Base interactions energy: -407.803 where: short stacking energy: -154.100 Base-Backbone interact. energy: -0.091 local terms energy: -142.377222 where: bonds (distance) C4'-P energy: -20.588 bonds (distance) P-C4' energy: -25.801 flat angles C4'-P-C4' energy: -29.038 flat angles P-C4'-P energy: -20.192 tors. eta vs tors. theta energy: -46.758 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -607.221948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.221948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.601724 (E_RNA) where: Base-Base interactions energy: -443.914 where: short stacking energy: -175.949 Base-Backbone interact. energy: -0.004 local terms energy: -163.684218 where: bonds (distance) C4'-P energy: -28.605 bonds (distance) P-C4' energy: -27.873 flat angles C4'-P-C4' energy: -33.410 flat angles P-C4'-P energy: -23.142 tors. eta vs tors. theta energy: -50.654 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -602.200029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.200029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.296189 (E_RNA) where: Base-Base interactions energy: -442.999 where: short stacking energy: -178.064 Base-Backbone interact. energy: -0.003 local terms energy: -159.293854 where: bonds (distance) C4'-P energy: -27.122 bonds (distance) P-C4' energy: -28.482 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -25.150 tors. eta vs tors. theta energy: -47.382 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -596.154852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.154852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.615934 (E_RNA) where: Base-Base interactions energy: -432.438 where: short stacking energy: -166.647 Base-Backbone interact. energy: -0.211 local terms energy: -164.256895 where: bonds (distance) C4'-P energy: -28.835 bonds (distance) P-C4' energy: -27.768 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -25.158 tors. eta vs tors. theta energy: -50.252 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -586.209728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.209728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.450932 (E_RNA) where: Base-Base interactions energy: -427.028 where: short stacking energy: -163.994 Base-Backbone interact. energy: -0.001 local terms energy: -159.421824 where: bonds (distance) C4'-P energy: -23.964 bonds (distance) P-C4' energy: -25.121 flat angles C4'-P-C4' energy: -32.506 flat angles P-C4'-P energy: -26.669 tors. eta vs tors. theta energy: -51.163 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -580.852842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.852842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.689779 (E_RNA) where: Base-Base interactions energy: -428.951 where: short stacking energy: -168.806 Base-Backbone interact. energy: -0.160 local terms energy: -152.578848 where: bonds (distance) C4'-P energy: -26.230 bonds (distance) P-C4' energy: -25.946 flat angles C4'-P-C4' energy: -28.105 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -50.402 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -574.864919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.864919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.334881 (E_RNA) where: Base-Base interactions energy: -422.117 where: short stacking energy: -157.714 Base-Backbone interact. energy: -0.002 local terms energy: -153.215179 where: bonds (distance) C4'-P energy: -30.566 bonds (distance) P-C4' energy: -21.408 flat angles C4'-P-C4' energy: -29.067 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: -49.613 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -562.866539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.866539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.101490 (E_RNA) where: Base-Base interactions energy: -412.632 where: short stacking energy: -158.558 Base-Backbone interact. energy: -0.002 local terms energy: -150.466547 where: bonds (distance) C4'-P energy: -25.649 bonds (distance) P-C4' energy: -23.798 flat angles C4'-P-C4' energy: -28.611 flat angles P-C4'-P energy: -23.928 tors. eta vs tors. theta energy: -48.480 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -572.648204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.648204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.975172 (E_RNA) where: Base-Base interactions energy: -420.268 where: short stacking energy: -163.607 Base-Backbone interact. energy: -0.281 local terms energy: -152.426748 where: bonds (distance) C4'-P energy: -23.007 bonds (distance) P-C4' energy: -25.168 flat angles C4'-P-C4' energy: -27.843 flat angles P-C4'-P energy: -24.845 tors. eta vs tors. theta energy: -51.564 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -545.249305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.249305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.646347 (E_RNA) where: Base-Base interactions energy: -417.007 where: short stacking energy: -156.729 Base-Backbone interact. energy: -0.039 local terms energy: -128.600081 where: bonds (distance) C4'-P energy: -21.826 bonds (distance) P-C4' energy: -19.161 flat angles C4'-P-C4' energy: -21.275 flat angles P-C4'-P energy: -17.863 tors. eta vs tors. theta energy: -48.474 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -539.845134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.845134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.150405 (E_RNA) where: Base-Base interactions energy: -397.030 where: short stacking energy: -148.247 Base-Backbone interact. energy: -0.046 local terms energy: -144.548074 where: bonds (distance) C4'-P energy: -23.840 bonds (distance) P-C4' energy: -24.864 flat angles C4'-P-C4' energy: -27.510 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: -45.531 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.473 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -604.007538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.007538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.369122 (E_RNA) where: Base-Base interactions energy: -443.250 where: short stacking energy: -173.138 Base-Backbone interact. energy: -0.002 local terms energy: -161.117227 where: bonds (distance) C4'-P energy: -25.582 bonds (distance) P-C4' energy: -26.287 flat angles C4'-P-C4' energy: -34.011 flat angles P-C4'-P energy: -25.477 tors. eta vs tors. theta energy: -49.760 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -599.493820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.493820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.593884 (E_RNA) where: Base-Base interactions energy: -444.581 where: short stacking energy: -172.623 Base-Backbone interact. energy: -0.001 local terms energy: -155.011750 where: bonds (distance) C4'-P energy: -24.946 bonds (distance) P-C4' energy: -23.220 flat angles C4'-P-C4' energy: -35.536 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -49.926 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -590.908209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.908209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.357828 (E_RNA) where: Base-Base interactions energy: -430.487 where: short stacking energy: -164.092 Base-Backbone interact. energy: -0.000 local terms energy: -160.870511 where: bonds (distance) C4'-P energy: -26.979 bonds (distance) P-C4' energy: -26.631 flat angles C4'-P-C4' energy: -33.879 flat angles P-C4'-P energy: -25.315 tors. eta vs tors. theta energy: -48.066 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -585.771676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.771676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.138428 (E_RNA) where: Base-Base interactions energy: -429.056 where: short stacking energy: -161.324 Base-Backbone interact. energy: -0.001 local terms energy: -157.082147 where: bonds (distance) C4'-P energy: -18.454 bonds (distance) P-C4' energy: -30.125 flat angles C4'-P-C4' energy: -32.587 flat angles P-C4'-P energy: -24.924 tors. eta vs tors. theta energy: -50.992 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -588.164500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.164500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.818138 (E_RNA) where: Base-Base interactions energy: -429.975 where: short stacking energy: -170.014 Base-Backbone interact. energy: -0.413 local terms energy: -158.430010 where: bonds (distance) C4'-P energy: -29.774 bonds (distance) P-C4' energy: -29.971 flat angles C4'-P-C4' energy: -30.234 flat angles P-C4'-P energy: -18.190 tors. eta vs tors. theta energy: -50.261 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -567.146462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.146462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.436078 (E_RNA) where: Base-Base interactions energy: -426.800 where: short stacking energy: -163.239 Base-Backbone interact. energy: -0.044 local terms energy: -140.592597 where: bonds (distance) C4'-P energy: -24.859 bonds (distance) P-C4' energy: -23.046 flat angles C4'-P-C4' energy: -25.109 flat angles P-C4'-P energy: -16.752 tors. eta vs tors. theta energy: -50.827 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -570.865600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.865600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.749877 (E_RNA) where: Base-Base interactions energy: -415.418 where: short stacking energy: -164.710 Base-Backbone interact. energy: -0.788 local terms energy: -155.543765 where: bonds (distance) C4'-P energy: -22.377 bonds (distance) P-C4' energy: -25.246 flat angles C4'-P-C4' energy: -31.651 flat angles P-C4'-P energy: -24.847 tors. eta vs tors. theta energy: -51.423 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -560.660042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.660042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.826409 (E_RNA) where: Base-Base interactions energy: -422.535 where: short stacking energy: -160.341 Base-Backbone interact. energy: -0.003 local terms energy: -138.288770 where: bonds (distance) C4'-P energy: -27.488 bonds (distance) P-C4' energy: -8.198 flat angles C4'-P-C4' energy: -31.052 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -47.952 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -557.517200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.517200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.291666 (E_RNA) where: Base-Base interactions energy: -404.947 where: short stacking energy: -153.648 Base-Backbone interact. energy: -0.176 local terms energy: -153.168915 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -35.290 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: -46.475 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -521.390063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.390063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.308404 (E_RNA) where: Base-Base interactions energy: -385.241 where: short stacking energy: -144.091 Base-Backbone interact. energy: -0.337 local terms energy: -136.730109 where: bonds (distance) C4'-P energy: -16.447 bonds (distance) P-C4' energy: -23.640 flat angles C4'-P-C4' energy: -27.819 flat angles P-C4'-P energy: -20.761 tors. eta vs tors. theta energy: -48.063 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -613.436719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.436719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.584775 (E_RNA) where: Base-Base interactions energy: -443.102 where: short stacking energy: -173.074 Base-Backbone interact. energy: -0.002 local terms energy: -170.481559 where: bonds (distance) C4'-P energy: -30.456 bonds (distance) P-C4' energy: -30.847 flat angles C4'-P-C4' energy: -32.036 flat angles P-C4'-P energy: -26.496 tors. eta vs tors. theta energy: -50.646 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -607.090604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.090604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.278925 (E_RNA) where: Base-Base interactions energy: -441.466 where: short stacking energy: -175.766 Base-Backbone interact. energy: -0.002 local terms energy: -165.811012 where: bonds (distance) C4'-P energy: -29.259 bonds (distance) P-C4' energy: -26.952 flat angles C4'-P-C4' energy: -33.800 flat angles P-C4'-P energy: -25.430 tors. eta vs tors. theta energy: -50.370 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -596.410538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.410538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.716486 (E_RNA) where: Base-Base interactions energy: -439.007 where: short stacking energy: -171.369 Base-Backbone interact. energy: -0.574 local terms energy: -157.135067 where: bonds (distance) C4'-P energy: -24.795 bonds (distance) P-C4' energy: -28.895 flat angles C4'-P-C4' energy: -33.956 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -47.345 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -581.680295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.680295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.054030 (E_RNA) where: Base-Base interactions energy: -427.911 where: short stacking energy: -160.186 Base-Backbone interact. energy: 0.033 local terms energy: -154.176509 where: bonds (distance) C4'-P energy: -17.330 bonds (distance) P-C4' energy: -33.814 flat angles C4'-P-C4' energy: -32.731 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: -48.657 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -576.077968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.077968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.398093 (E_RNA) where: Base-Base interactions energy: -429.739 where: short stacking energy: -169.710 Base-Backbone interact. energy: -0.005 local terms energy: -146.654077 where: bonds (distance) C4'-P energy: -20.624 bonds (distance) P-C4' energy: -24.538 flat angles C4'-P-C4' energy: -28.485 flat angles P-C4'-P energy: -24.972 tors. eta vs tors. theta energy: -48.035 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -585.636703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.636703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.119076 (E_RNA) where: Base-Base interactions energy: -436.044 where: short stacking energy: -167.913 Base-Backbone interact. energy: -0.003 local terms energy: -150.072627 where: bonds (distance) C4'-P energy: -22.901 bonds (distance) P-C4' energy: -25.185 flat angles C4'-P-C4' energy: -28.463 flat angles P-C4'-P energy: -23.754 tors. eta vs tors. theta energy: -49.770 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -564.185763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.185763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.291931 (E_RNA) where: Base-Base interactions energy: -419.775 where: short stacking energy: -158.777 Base-Backbone interact. energy: -0.004 local terms energy: -144.512346 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -18.518 flat angles C4'-P-C4' energy: -28.301 flat angles P-C4'-P energy: -25.347 tors. eta vs tors. theta energy: -48.841 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -551.816813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.816813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.606246 (E_RNA) where: Base-Base interactions energy: -408.540 where: short stacking energy: -152.744 Base-Backbone interact. energy: -0.165 local terms energy: -143.901327 where: bonds (distance) C4'-P energy: -17.604 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -32.964 flat angles P-C4'-P energy: -16.416 tors. eta vs tors. theta energy: -48.423 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -555.184052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.184052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.847167 (E_RNA) where: Base-Base interactions energy: -414.620 where: short stacking energy: -157.952 Base-Backbone interact. energy: -0.124 local terms energy: -141.102767 where: bonds (distance) C4'-P energy: -22.006 bonds (distance) P-C4' energy: -20.068 flat angles C4'-P-C4' energy: -29.496 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -47.633 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -529.548936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.548936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.030893 (E_RNA) where: Base-Base interactions energy: -385.849 where: short stacking energy: -148.630 Base-Backbone interact. energy: -0.044 local terms energy: -144.138603 where: bonds (distance) C4'-P energy: -21.296 bonds (distance) P-C4' energy: -29.708 flat angles C4'-P-C4' energy: -28.993 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -43.904 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -608.846247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.846247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.074471 (E_RNA) where: Base-Base interactions energy: -442.287 where: short stacking energy: -173.696 Base-Backbone interact. energy: -0.001 local terms energy: -167.475923 where: bonds (distance) C4'-P energy: -29.385 bonds (distance) P-C4' energy: -30.029 flat angles C4'-P-C4' energy: -32.677 flat angles P-C4'-P energy: -24.529 tors. eta vs tors. theta energy: -50.855 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.689 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -598.366471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.366471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.658073 (E_RNA) where: Base-Base interactions energy: -434.534 where: short stacking energy: -166.912 Base-Backbone interact. energy: -0.000 local terms energy: -164.124071 where: bonds (distance) C4'-P energy: -29.994 bonds (distance) P-C4' energy: -24.336 flat angles C4'-P-C4' energy: -32.655 flat angles P-C4'-P energy: -26.648 tors. eta vs tors. theta energy: -50.491 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -591.385334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.385334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.714431 (E_RNA) where: Base-Base interactions energy: -428.918 where: short stacking energy: -165.827 Base-Backbone interact. energy: -0.000 local terms energy: -162.795721 where: bonds (distance) C4'-P energy: -23.058 bonds (distance) P-C4' energy: -30.372 flat angles C4'-P-C4' energy: -33.957 flat angles P-C4'-P energy: -26.544 tors. eta vs tors. theta energy: -48.864 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -590.377903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.377903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.639015 (E_RNA) where: Base-Base interactions energy: -426.804 where: short stacking energy: -165.534 Base-Backbone interact. energy: -0.042 local terms energy: -163.793367 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -30.101 flat angles C4'-P-C4' energy: -30.637 flat angles P-C4'-P energy: -26.454 tors. eta vs tors. theta energy: -48.712 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -583.649114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.649114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.171895 (E_RNA) where: Base-Base interactions energy: -430.076 where: short stacking energy: -169.104 Base-Backbone interact. energy: -0.000 local terms energy: -154.095566 where: bonds (distance) C4'-P energy: -27.344 bonds (distance) P-C4' energy: -22.922 flat angles C4'-P-C4' energy: -28.286 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -51.342 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -582.456605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.456605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.475297 (E_RNA) where: Base-Base interactions energy: -437.624 where: short stacking energy: -166.572 Base-Backbone interact. energy: -0.001 local terms energy: -144.850341 where: bonds (distance) C4'-P energy: -16.303 bonds (distance) P-C4' energy: -23.974 flat angles C4'-P-C4' energy: -32.385 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -50.014 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -567.602500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.602500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.306688 (E_RNA) where: Base-Base interactions energy: -417.829 where: short stacking energy: -162.317 Base-Backbone interact. energy: -0.254 local terms energy: -150.224065 where: bonds (distance) C4'-P energy: -22.456 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -30.284 flat angles P-C4'-P energy: -24.506 tors. eta vs tors. theta energy: -47.290 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -572.174499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.174499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.710539 (E_RNA) where: Base-Base interactions energy: -425.096 where: short stacking energy: -162.647 Base-Backbone interact. energy: -0.608 local terms energy: -147.006204 where: bonds (distance) C4'-P energy: -24.435 bonds (distance) P-C4' energy: -26.911 flat angles C4'-P-C4' energy: -25.924 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -47.787 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -565.825342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.825342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.233423 (E_RNA) where: Base-Base interactions energy: -412.274 where: short stacking energy: -158.628 Base-Backbone interact. energy: -0.010 local terms energy: -153.949574 where: bonds (distance) C4'-P energy: -22.114 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -49.376 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -521.271713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.271713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.610512 (E_RNA) where: Base-Base interactions energy: -400.756 where: short stacking energy: -147.714 Base-Backbone interact. energy: -0.060 local terms energy: -120.793872 where: bonds (distance) C4'-P energy: -16.401 bonds (distance) P-C4' energy: -16.335 flat angles C4'-P-C4' energy: -21.814 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -45.670 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -612.247791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.247791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.414020 (E_RNA) where: Base-Base interactions energy: -445.260 where: short stacking energy: -174.636 Base-Backbone interact. energy: -0.001 local terms energy: -167.153737 where: bonds (distance) C4'-P energy: -27.966 bonds (distance) P-C4' energy: -30.082 flat angles C4'-P-C4' energy: -31.304 flat angles P-C4'-P energy: -26.385 tors. eta vs tors. theta energy: -51.416 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -599.057479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.057479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.487257 (E_RNA) where: Base-Base interactions energy: -440.181 where: short stacking energy: -170.400 Base-Backbone interact. energy: -0.238 local terms energy: -159.252354 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -29.665 flat angles C4'-P-C4' energy: -33.746 flat angles P-C4'-P energy: -21.754 tors. eta vs tors. theta energy: -47.533 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -595.479167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.479167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.203342 (E_RNA) where: Base-Base interactions energy: -432.942 where: short stacking energy: -170.451 Base-Backbone interact. energy: -0.048 local terms energy: -163.212932 where: bonds (distance) C4'-P energy: -27.200 bonds (distance) P-C4' energy: -31.509 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -21.952 tors. eta vs tors. theta energy: -51.416 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -586.645091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.645091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.781581 (E_RNA) where: Base-Base interactions energy: -427.820 where: short stacking energy: -165.048 Base-Backbone interact. energy: -0.000 local terms energy: -158.961617 where: bonds (distance) C4'-P energy: -24.816 bonds (distance) P-C4' energy: -26.750 flat angles C4'-P-C4' energy: -29.410 flat angles P-C4'-P energy: -27.007 tors. eta vs tors. theta energy: -50.979 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -606.115708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.115708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.287609 (E_RNA) where: Base-Base interactions energy: -442.665 where: short stacking energy: -167.948 Base-Backbone interact. energy: -0.002 local terms energy: -163.620704 where: bonds (distance) C4'-P energy: -26.058 bonds (distance) P-C4' energy: -27.279 flat angles C4'-P-C4' energy: -31.782 flat angles P-C4'-P energy: -26.855 tors. eta vs tors. theta energy: -51.647 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -577.170518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.170518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.350103 (E_RNA) where: Base-Base interactions energy: -425.555 where: short stacking energy: -166.656 Base-Backbone interact. energy: -0.003 local terms energy: -151.792635 where: bonds (distance) C4'-P energy: -19.557 bonds (distance) P-C4' energy: -29.475 flat angles C4'-P-C4' energy: -34.162 flat angles P-C4'-P energy: -20.397 tors. eta vs tors. theta energy: -48.203 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -577.792131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.792131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.381892 (E_RNA) where: Base-Base interactions energy: -427.451 where: short stacking energy: -163.196 Base-Backbone interact. energy: -0.313 local terms energy: -150.616941 where: bonds (distance) C4'-P energy: -22.207 bonds (distance) P-C4' energy: -25.679 flat angles C4'-P-C4' energy: -32.880 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -46.422 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -562.234502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.234502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.582277 (E_RNA) where: Base-Base interactions energy: -424.513 where: short stacking energy: -159.546 Base-Backbone interact. energy: -0.002 local terms energy: -138.067006 where: bonds (distance) C4'-P energy: -17.811 bonds (distance) P-C4' energy: -20.623 flat angles C4'-P-C4' energy: -29.684 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -48.603 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -554.864210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.864210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.703602 (E_RNA) where: Base-Base interactions energy: -406.029 where: short stacking energy: -159.808 Base-Backbone interact. energy: -0.157 local terms energy: -149.517489 where: bonds (distance) C4'-P energy: -22.374 bonds (distance) P-C4' energy: -27.657 flat angles C4'-P-C4' energy: -29.981 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -46.718 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -525.547155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.547155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.282400 (E_RNA) where: Base-Base interactions energy: -391.285 where: short stacking energy: -144.265 Base-Backbone interact. energy: -0.167 local terms energy: -135.318335 where: bonds (distance) C4'-P energy: -18.506 bonds (distance) P-C4' energy: -24.079 flat angles C4'-P-C4' energy: -28.717 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: -44.345 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.488 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -612.407317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.407317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.443931 (E_RNA) where: Base-Base interactions energy: -450.618 where: short stacking energy: -171.909 Base-Backbone interact. energy: -0.003 local terms energy: -161.822868 where: bonds (distance) C4'-P energy: -26.159 bonds (distance) P-C4' energy: -22.062 flat angles C4'-P-C4' energy: -34.548 flat angles P-C4'-P energy: -27.747 tors. eta vs tors. theta energy: -51.307 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -605.308116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.308116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.807471 (E_RNA) where: Base-Base interactions energy: -441.935 where: short stacking energy: -171.285 Base-Backbone interact. energy: -0.001 local terms energy: -163.871110 where: bonds (distance) C4'-P energy: -31.049 bonds (distance) P-C4' energy: -26.905 flat angles C4'-P-C4' energy: -31.000 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -50.839 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -596.397510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.397510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.603478 (E_RNA) where: Base-Base interactions energy: -432.280 where: short stacking energy: -168.250 Base-Backbone interact. energy: -0.001 local terms energy: -164.321858 where: bonds (distance) C4'-P energy: -28.769 bonds (distance) P-C4' energy: -31.293 flat angles C4'-P-C4' energy: -29.925 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -50.641 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -582.267001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.267001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.451274 (E_RNA) where: Base-Base interactions energy: -443.300 where: short stacking energy: -171.932 Base-Backbone interact. energy: 0.485 local terms energy: -139.636135 where: bonds (distance) C4'-P energy: -11.147 bonds (distance) P-C4' energy: -26.709 flat angles C4'-P-C4' energy: -33.068 flat angles P-C4'-P energy: -20.585 tors. eta vs tors. theta energy: -48.127 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -586.584619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.584619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.756728 (E_RNA) where: Base-Base interactions energy: -432.238 where: short stacking energy: -167.071 Base-Backbone interact. energy: -0.004 local terms energy: -154.515012 where: bonds (distance) C4'-P energy: -23.036 bonds (distance) P-C4' energy: -28.473 flat angles C4'-P-C4' energy: -33.774 flat angles P-C4'-P energy: -19.685 tors. eta vs tors. theta energy: -49.547 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -579.418121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.418121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.492110 (E_RNA) where: Base-Base interactions energy: -432.597 where: short stacking energy: -160.278 Base-Backbone interact. energy: -0.007 local terms energy: -146.888704 where: bonds (distance) C4'-P energy: -24.179 bonds (distance) P-C4' energy: -17.405 flat angles C4'-P-C4' energy: -30.795 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -50.651 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -578.282671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.282671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.374129 (E_RNA) where: Base-Base interactions energy: -431.844 where: short stacking energy: -166.769 Base-Backbone interact. energy: -0.001 local terms energy: -146.767381 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -20.427 flat angles C4'-P-C4' energy: -31.553 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -48.300 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -566.618092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.618092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.057295 (E_RNA) where: Base-Base interactions energy: -425.102 where: short stacking energy: -166.192 Base-Backbone interact. energy: -0.041 local terms energy: -141.914680 where: bonds (distance) C4'-P energy: -25.256 bonds (distance) P-C4' energy: -17.605 flat angles C4'-P-C4' energy: -32.482 flat angles P-C4'-P energy: -19.578 tors. eta vs tors. theta energy: -46.994 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -549.455686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.455686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.202452 (E_RNA) where: Base-Base interactions energy: -411.080 where: short stacking energy: -158.536 Base-Backbone interact. energy: -0.006 local terms energy: -139.116387 where: bonds (distance) C4'-P energy: -23.582 bonds (distance) P-C4' energy: -21.323 flat angles C4'-P-C4' energy: -28.803 flat angles P-C4'-P energy: -19.205 tors. eta vs tors. theta energy: -46.204 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -532.420957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.420957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.643806 (E_RNA) where: Base-Base interactions energy: -403.412 where: short stacking energy: -154.675 Base-Backbone interact. energy: -0.714 local terms energy: -131.261384 where: bonds (distance) C4'-P energy: -20.742 bonds (distance) P-C4' energy: -19.342 flat angles C4'-P-C4' energy: -25.156 flat angles P-C4'-P energy: -21.212 tors. eta vs tors. theta energy: -44.809 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.744 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -616.704887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.704887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.776009 (E_RNA) where: Base-Base interactions energy: -454.474 where: short stacking energy: -174.878 Base-Backbone interact. energy: -0.000 local terms energy: -162.301373 where: bonds (distance) C4'-P energy: -29.418 bonds (distance) P-C4' energy: -23.276 flat angles C4'-P-C4' energy: -33.256 flat angles P-C4'-P energy: -25.968 tors. eta vs tors. theta energy: -50.384 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -604.590395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.590395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.811853 (E_RNA) where: Base-Base interactions energy: -444.642 where: short stacking energy: -172.170 Base-Backbone interact. energy: -0.003 local terms energy: -160.166575 where: bonds (distance) C4'-P energy: -25.610 bonds (distance) P-C4' energy: -27.478 flat angles C4'-P-C4' energy: -34.030 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -48.959 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -585.475393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.475393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.887294 (E_RNA) where: Base-Base interactions energy: -431.273 where: short stacking energy: -166.065 Base-Backbone interact. energy: -0.042 local terms energy: -154.572544 where: bonds (distance) C4'-P energy: -24.904 bonds (distance) P-C4' energy: -24.479 flat angles C4'-P-C4' energy: -33.886 flat angles P-C4'-P energy: -23.863 tors. eta vs tors. theta energy: -47.440 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -582.701797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.701797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.731160 (E_RNA) where: Base-Base interactions energy: -434.965 where: short stacking energy: -169.423 Base-Backbone interact. energy: -0.002 local terms energy: -147.764331 where: bonds (distance) C4'-P energy: -22.756 bonds (distance) P-C4' energy: -21.332 flat angles C4'-P-C4' energy: -30.088 flat angles P-C4'-P energy: -25.627 tors. eta vs tors. theta energy: -47.962 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -591.198693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.198693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.907037 (E_RNA) where: Base-Base interactions energy: -428.680 where: short stacking energy: -167.088 Base-Backbone interact. energy: -0.003 local terms energy: -163.224013 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -30.076 flat angles C4'-P-C4' energy: -32.494 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -50.670 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -565.421804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.421804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.975604 (E_RNA) where: Base-Base interactions energy: -422.409 where: short stacking energy: -158.261 Base-Backbone interact. energy: -0.002 local terms energy: -143.564337 where: bonds (distance) C4'-P energy: -22.315 bonds (distance) P-C4' energy: -22.777 flat angles C4'-P-C4' energy: -30.878 flat angles P-C4'-P energy: -19.694 tors. eta vs tors. theta energy: -47.900 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -569.723036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.723036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.123853 (E_RNA) where: Base-Base interactions energy: -415.137 where: short stacking energy: -158.712 Base-Backbone interact. energy: 1.093 local terms energy: -156.079758 where: bonds (distance) C4'-P energy: -24.610 bonds (distance) P-C4' energy: -28.191 flat angles C4'-P-C4' energy: -32.897 flat angles P-C4'-P energy: -22.877 tors. eta vs tors. theta energy: -47.505 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -563.811708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.811708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.220952 (E_RNA) where: Base-Base interactions energy: -415.970 where: short stacking energy: -162.841 Base-Backbone interact. energy: -0.181 local terms energy: -148.069376 where: bonds (distance) C4'-P energy: -25.152 bonds (distance) P-C4' energy: -24.290 flat angles C4'-P-C4' energy: -30.522 flat angles P-C4'-P energy: -22.535 tors. eta vs tors. theta energy: -45.570 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -555.420172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.420172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.789735 (E_RNA) where: Base-Base interactions energy: -412.192 where: short stacking energy: -159.896 Base-Backbone interact. energy: -0.002 local terms energy: -144.857292 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -21.239 flat angles C4'-P-C4' energy: -29.161 flat angles P-C4'-P energy: -16.689 tors. eta vs tors. theta energy: -49.787 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.261 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -509.187106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.187106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.569760 (E_RNA) where: Base-Base interactions energy: -393.712 where: short stacking energy: -148.901 Base-Backbone interact. energy: -0.026 local terms energy: -115.831551 where: bonds (distance) C4'-P energy: -22.148 bonds (distance) P-C4' energy: -17.016 flat angles C4'-P-C4' energy: -21.304 flat angles P-C4'-P energy: -8.628 tors. eta vs tors. theta energy: -46.736 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -605.070667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.070667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.195320 (E_RNA) where: Base-Base interactions energy: -438.718 where: short stacking energy: -169.336 Base-Backbone interact. energy: -0.003 local terms energy: -166.474757 where: bonds (distance) C4'-P energy: -29.634 bonds (distance) P-C4' energy: -31.309 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -24.406 tors. eta vs tors. theta energy: -49.373 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -606.023125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.023125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.471764 (E_RNA) where: Base-Base interactions energy: -446.638 where: short stacking energy: -173.183 Base-Backbone interact. energy: -0.001 local terms energy: -159.833065 where: bonds (distance) C4'-P energy: -29.068 bonds (distance) P-C4' energy: -26.735 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -49.523 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -596.800458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.800458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.008310 (E_RNA) where: Base-Base interactions energy: -435.182 where: short stacking energy: -169.253 Base-Backbone interact. energy: -0.002 local terms energy: -161.824051 where: bonds (distance) C4'-P energy: -27.280 bonds (distance) P-C4' energy: -29.879 flat angles C4'-P-C4' energy: -31.674 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -49.961 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -584.971851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.971851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.219364 (E_RNA) where: Base-Base interactions energy: -433.123 where: short stacking energy: -166.795 Base-Backbone interact. energy: -0.000 local terms energy: -152.095660 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -27.422 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -17.965 tors. eta vs tors. theta energy: -49.888 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -583.142537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.142537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.485928 (E_RNA) where: Base-Base interactions energy: -432.396 where: short stacking energy: -169.255 Base-Backbone interact. energy: -0.001 local terms energy: -151.088539 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -26.082 flat angles C4'-P-C4' energy: -29.351 flat angles P-C4'-P energy: -18.604 tors. eta vs tors. theta energy: -50.688 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -573.261004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.261004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.599232 (E_RNA) where: Base-Base interactions energy: -425.785 where: short stacking energy: -162.357 Base-Backbone interact. energy: -0.001 local terms energy: -147.813432 where: bonds (distance) C4'-P energy: -24.825 bonds (distance) P-C4' energy: -20.740 flat angles C4'-P-C4' energy: -32.644 flat angles P-C4'-P energy: -21.050 tors. eta vs tors. theta energy: -48.555 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -552.403266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.403266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.522371 (E_RNA) where: Base-Base interactions energy: -419.102 where: short stacking energy: -158.688 Base-Backbone interact. energy: -0.025 local terms energy: -133.395299 where: bonds (distance) C4'-P energy: -15.550 bonds (distance) P-C4' energy: -19.941 flat angles C4'-P-C4' energy: -30.867 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -45.875 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -570.316566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.316566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.221058 (E_RNA) where: Base-Base interactions energy: -418.552 where: short stacking energy: -163.562 Base-Backbone interact. energy: -0.001 local terms energy: -152.668212 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -27.484 flat angles C4'-P-C4' energy: -27.033 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -49.944 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -553.463442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.463442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.692243 (E_RNA) where: Base-Base interactions energy: -415.395 where: short stacking energy: -161.329 Base-Backbone interact. energy: -0.044 local terms energy: -138.253006 where: bonds (distance) C4'-P energy: -20.307 bonds (distance) P-C4' energy: -23.936 flat angles C4'-P-C4' energy: -24.986 flat angles P-C4'-P energy: -19.270 tors. eta vs tors. theta energy: -49.754 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -510.531593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.531593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.462306 (E_RNA) where: Base-Base interactions energy: -375.691 where: short stacking energy: -139.802 Base-Backbone interact. energy: -0.021 local terms energy: -135.749950 where: bonds (distance) C4'-P energy: -20.248 bonds (distance) P-C4' energy: -25.303 flat angles C4'-P-C4' energy: -24.839 flat angles P-C4'-P energy: -22.444 tors. eta vs tors. theta energy: -42.915 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -608.892989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.892989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.102364 (E_RNA) where: Base-Base interactions energy: -437.853 where: short stacking energy: -173.201 Base-Backbone interact. energy: -0.001 local terms energy: -171.248411 where: bonds (distance) C4'-P energy: -30.288 bonds (distance) P-C4' energy: -32.500 flat angles C4'-P-C4' energy: -34.617 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -49.338 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -599.649740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.649740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.854225 (E_RNA) where: Base-Base interactions energy: -438.259 where: short stacking energy: -171.207 Base-Backbone interact. energy: -0.003 local terms energy: -161.592007 where: bonds (distance) C4'-P energy: -24.979 bonds (distance) P-C4' energy: -29.338 flat angles C4'-P-C4' energy: -31.215 flat angles P-C4'-P energy: -26.066 tors. eta vs tors. theta energy: -49.994 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -598.422689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.422689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.842679 (E_RNA) where: Base-Base interactions energy: -441.975 where: short stacking energy: -174.776 Base-Backbone interact. energy: -0.001 local terms energy: -156.866146 where: bonds (distance) C4'-P energy: -23.368 bonds (distance) P-C4' energy: -30.019 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -21.563 tors. eta vs tors. theta energy: -50.950 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -589.074321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.074321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.353396 (E_RNA) where: Base-Base interactions energy: -434.448 where: short stacking energy: -169.589 Base-Backbone interact. energy: -0.002 local terms energy: -154.903474 where: bonds (distance) C4'-P energy: -24.191 bonds (distance) P-C4' energy: -29.343 flat angles C4'-P-C4' energy: -29.359 flat angles P-C4'-P energy: -20.496 tors. eta vs tors. theta energy: -51.514 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -587.792769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.792769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.085652 (E_RNA) where: Base-Base interactions energy: -429.407 where: short stacking energy: -169.284 Base-Backbone interact. energy: -0.001 local terms energy: -158.678412 where: bonds (distance) C4'-P energy: -27.437 bonds (distance) P-C4' energy: -25.324 flat angles C4'-P-C4' energy: -30.366 flat angles P-C4'-P energy: -26.712 tors. eta vs tors. theta energy: -48.839 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -576.922483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.922483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.538505 (E_RNA) where: Base-Base interactions energy: -428.579 where: short stacking energy: -165.842 Base-Backbone interact. energy: -0.001 local terms energy: -148.957788 where: bonds (distance) C4'-P energy: -29.882 bonds (distance) P-C4' energy: -21.639 flat angles C4'-P-C4' energy: -23.516 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -50.139 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -543.753895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.753895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.490960 (E_RNA) where: Base-Base interactions energy: -404.998 where: short stacking energy: -150.913 Base-Backbone interact. energy: -0.003 local terms energy: -139.489793 where: bonds (distance) C4'-P energy: -19.887 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -29.110 flat angles P-C4'-P energy: -18.883 tors. eta vs tors. theta energy: -47.860 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -558.947506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.947506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.335891 (E_RNA) where: Base-Base interactions energy: -411.303 where: short stacking energy: -152.398 Base-Backbone interact. energy: -0.007 local terms energy: -148.026641 where: bonds (distance) C4'-P energy: -23.715 bonds (distance) P-C4' energy: -21.013 flat angles C4'-P-C4' energy: -29.213 flat angles P-C4'-P energy: -25.157 tors. eta vs tors. theta energy: -48.930 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -545.914250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.914250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.108324 (E_RNA) where: Base-Base interactions energy: -415.138 where: short stacking energy: -158.602 Base-Backbone interact. energy: -0.002 local terms energy: -130.968964 where: bonds (distance) C4'-P energy: -23.389 bonds (distance) P-C4' energy: -16.225 flat angles C4'-P-C4' energy: -24.988 flat angles P-C4'-P energy: -20.821 tors. eta vs tors. theta energy: -45.545 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -538.559926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.559926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.138560 (E_RNA) where: Base-Base interactions energy: -403.799 where: short stacking energy: -152.415 Base-Backbone interact. energy: -0.014 local terms energy: -135.432417 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -22.211 flat angles C4'-P-C4' energy: -29.399 flat angles P-C4'-P energy: -14.655 tors. eta vs tors. theta energy: -46.113 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -610.253011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.253011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.492551 (E_RNA) where: Base-Base interactions energy: -443.060 where: short stacking energy: -176.957 Base-Backbone interact. energy: -0.003 local terms energy: -167.430125 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -31.113 flat angles C4'-P-C4' energy: -34.645 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: -50.155 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -603.577451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.577451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.758629 (E_RNA) where: Base-Base interactions energy: -434.056 where: short stacking energy: -167.080 Base-Backbone interact. energy: -0.000 local terms energy: -169.702483 where: bonds (distance) C4'-P energy: -30.110 bonds (distance) P-C4' energy: -32.158 flat angles C4'-P-C4' energy: -32.822 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -50.660 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -593.199108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.199108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.411552 (E_RNA) where: Base-Base interactions energy: -438.765 where: short stacking energy: -173.188 Base-Backbone interact. energy: -0.001 local terms energy: -154.645447 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -30.826 flat angles C4'-P-C4' energy: -27.307 flat angles P-C4'-P energy: -22.925 tors. eta vs tors. theta energy: -47.440 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -596.842226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.842226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.285068 (E_RNA) where: Base-Base interactions energy: -437.938 where: short stacking energy: -166.340 Base-Backbone interact. energy: -0.000 local terms energy: -159.346529 where: bonds (distance) C4'-P energy: -18.500 bonds (distance) P-C4' energy: -33.563 flat angles C4'-P-C4' energy: -32.961 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: -52.284 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -582.652365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.652365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.175993 (E_RNA) where: Base-Base interactions energy: -430.694 where: short stacking energy: -165.942 Base-Backbone interact. energy: -0.001 local terms energy: -152.480584 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -25.138 flat angles C4'-P-C4' energy: -28.792 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -49.143 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -575.478411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.478411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.053389 (E_RNA) where: Base-Base interactions energy: -429.989 where: short stacking energy: -166.339 Base-Backbone interact. energy: -0.003 local terms energy: -146.061374 where: bonds (distance) C4'-P energy: -16.593 bonds (distance) P-C4' energy: -25.027 flat angles C4'-P-C4' energy: -32.237 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -50.263 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -559.703643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.703643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.538946 (E_RNA) where: Base-Base interactions energy: -413.406 where: short stacking energy: -160.536 Base-Backbone interact. energy: -0.048 local terms energy: -147.084417 where: bonds (distance) C4'-P energy: -20.450 bonds (distance) P-C4' energy: -26.352 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -47.966 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -554.776483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.776483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.963111 (E_RNA) where: Base-Base interactions energy: -409.614 where: short stacking energy: -150.525 Base-Backbone interact. energy: 0.368 local terms energy: -145.717419 where: bonds (distance) C4'-P energy: -24.768 bonds (distance) P-C4' energy: -18.836 flat angles C4'-P-C4' energy: -32.913 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -47.464 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -551.323917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.323917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.495620 (E_RNA) where: Base-Base interactions energy: -416.822 where: short stacking energy: -157.740 Base-Backbone interact. energy: -0.001 local terms energy: -134.673141 where: bonds (distance) C4'-P energy: -25.518 bonds (distance) P-C4' energy: -20.708 flat angles C4'-P-C4' energy: -27.456 flat angles P-C4'-P energy: -16.231 tors. eta vs tors. theta energy: -44.760 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -546.337091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.337091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.701306 (E_RNA) where: Base-Base interactions energy: -399.952 where: short stacking energy: -152.146 Base-Backbone interact. energy: -0.032 local terms energy: -147.852221 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -31.188 flat angles C4'-P-C4' energy: -23.196 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -47.936 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.134 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -618.801337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.801337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.947757 (E_RNA) where: Base-Base interactions energy: -444.022 where: short stacking energy: -171.197 Base-Backbone interact. energy: -0.005 local terms energy: -174.920968 where: bonds (distance) C4'-P energy: -28.032 bonds (distance) P-C4' energy: -34.060 flat angles C4'-P-C4' energy: -34.558 flat angles P-C4'-P energy: -27.815 tors. eta vs tors. theta energy: -50.457 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -612.012386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.012386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.177625 (E_RNA) where: Base-Base interactions energy: -442.943 where: short stacking energy: -170.319 Base-Backbone interact. energy: -0.001 local terms energy: -169.232900 where: bonds (distance) C4'-P energy: -31.650 bonds (distance) P-C4' energy: -31.031 flat angles C4'-P-C4' energy: -32.090 flat angles P-C4'-P energy: -24.474 tors. eta vs tors. theta energy: -49.988 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -601.660731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.660731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.980623 (E_RNA) where: Base-Base interactions energy: -437.355 where: short stacking energy: -172.529 Base-Backbone interact. energy: -0.001 local terms energy: -164.624323 where: bonds (distance) C4'-P energy: -30.874 bonds (distance) P-C4' energy: -26.855 flat angles C4'-P-C4' energy: -32.514 flat angles P-C4'-P energy: -25.325 tors. eta vs tors. theta energy: -49.057 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -591.425298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.425298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.552988 (E_RNA) where: Base-Base interactions energy: -431.406 where: short stacking energy: -171.127 Base-Backbone interact. energy: -0.009 local terms energy: -160.137533 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -28.770 flat angles C4'-P-C4' energy: -30.426 flat angles P-C4'-P energy: -26.912 tors. eta vs tors. theta energy: -50.308 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -581.122461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.122461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.693645 (E_RNA) where: Base-Base interactions energy: -428.730 where: short stacking energy: -165.482 Base-Backbone interact. energy: -0.189 local terms energy: -152.775109 where: bonds (distance) C4'-P energy: -26.360 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -32.147 flat angles P-C4'-P energy: -17.860 tors. eta vs tors. theta energy: -49.139 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -583.146538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.146538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.135232 (E_RNA) where: Base-Base interactions energy: -426.469 where: short stacking energy: -168.126 Base-Backbone interact. energy: -0.042 local terms energy: -157.623937 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -23.804 flat angles C4'-P-C4' energy: -34.038 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -52.066 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -553.527673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.527673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.719934 (E_RNA) where: Base-Base interactions energy: -416.875 where: short stacking energy: -163.522 Base-Backbone interact. energy: -0.003 local terms energy: -136.842068 where: bonds (distance) C4'-P energy: -20.685 bonds (distance) P-C4' energy: -25.108 flat angles C4'-P-C4' energy: -30.018 flat angles P-C4'-P energy: -15.269 tors. eta vs tors. theta energy: -45.762 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -555.612484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.612484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.845125 (E_RNA) where: Base-Base interactions energy: -410.479 where: short stacking energy: -160.141 Base-Backbone interact. energy: -0.065 local terms energy: -145.301745 where: bonds (distance) C4'-P energy: -24.175 bonds (distance) P-C4' energy: -31.499 flat angles C4'-P-C4' energy: -26.154 flat angles P-C4'-P energy: -16.391 tors. eta vs tors. theta energy: -47.084 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -548.624524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.624524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.062897 (E_RNA) where: Base-Base interactions energy: -413.293 where: short stacking energy: -159.354 Base-Backbone interact. energy: -0.325 local terms energy: -135.444461 where: bonds (distance) C4'-P energy: -25.737 bonds (distance) P-C4' energy: -19.903 flat angles C4'-P-C4' energy: -23.837 flat angles P-C4'-P energy: -16.752 tors. eta vs tors. theta energy: -49.216 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -540.659034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.659034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.147177 (E_RNA) where: Base-Base interactions energy: -398.277 where: short stacking energy: -150.699 Base-Backbone interact. energy: -0.141 local terms energy: -142.729340 where: bonds (distance) C4'-P energy: -28.958 bonds (distance) P-C4' energy: -22.882 flat angles C4'-P-C4' energy: -32.152 flat angles P-C4'-P energy: -11.363 tors. eta vs tors. theta energy: -47.373 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -602.549756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.549756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.802502 (E_RNA) where: Base-Base interactions energy: -443.174 where: short stacking energy: -175.132 Base-Backbone interact. energy: -0.001 local terms energy: -159.627455 where: bonds (distance) C4'-P energy: -23.578 bonds (distance) P-C4' energy: -26.761 flat angles C4'-P-C4' energy: -32.544 flat angles P-C4'-P energy: -25.745 tors. eta vs tors. theta energy: -50.998 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -603.552790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.552790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.618052 (E_RNA) where: Base-Base interactions energy: -440.349 where: short stacking energy: -169.042 Base-Backbone interact. energy: -0.001 local terms energy: -163.268334 where: bonds (distance) C4'-P energy: -22.756 bonds (distance) P-C4' energy: -29.972 flat angles C4'-P-C4' energy: -33.135 flat angles P-C4'-P energy: -26.403 tors. eta vs tors. theta energy: -51.002 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -596.461015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.461015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.710833 (E_RNA) where: Base-Base interactions energy: -437.632 where: short stacking energy: -169.994 Base-Backbone interact. energy: -0.298 local terms energy: -158.780795 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -30.665 flat angles C4'-P-C4' energy: -33.007 flat angles P-C4'-P energy: -19.123 tors. eta vs tors. theta energy: -50.811 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -587.461913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.461913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.858700 (E_RNA) where: Base-Base interactions energy: -427.311 where: short stacking energy: -167.237 Base-Backbone interact. energy: -0.006 local terms energy: -160.541304 where: bonds (distance) C4'-P energy: -28.958 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -24.190 tors. eta vs tors. theta energy: -49.714 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -595.977776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.977776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.275443 (E_RNA) where: Base-Base interactions energy: -431.661 where: short stacking energy: -165.550 Base-Backbone interact. energy: -0.002 local terms energy: -164.612084 where: bonds (distance) C4'-P energy: -33.666 bonds (distance) P-C4' energy: -28.187 flat angles C4'-P-C4' energy: -27.407 flat angles P-C4'-P energy: -24.738 tors. eta vs tors. theta energy: -50.614 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -584.069457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.069457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.323438 (E_RNA) where: Base-Base interactions energy: -430.321 where: short stacking energy: -164.011 Base-Backbone interact. energy: -0.002 local terms energy: -154.000948 where: bonds (distance) C4'-P energy: -23.050 bonds (distance) P-C4' energy: -25.193 flat angles C4'-P-C4' energy: -31.820 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -50.342 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -563.410964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.410964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.750746 (E_RNA) where: Base-Base interactions energy: -413.877 where: short stacking energy: -158.349 Base-Backbone interact. energy: -0.082 local terms energy: -149.792017 where: bonds (distance) C4'-P energy: -33.482 bonds (distance) P-C4' energy: -19.242 flat angles C4'-P-C4' energy: -27.698 flat angles P-C4'-P energy: -22.676 tors. eta vs tors. theta energy: -46.694 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -558.798009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.798009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.257793 (E_RNA) where: Base-Base interactions energy: -413.275 where: short stacking energy: -160.293 Base-Backbone interact. energy: -0.158 local terms energy: -145.824517 where: bonds (distance) C4'-P energy: -16.229 bonds (distance) P-C4' energy: -27.239 flat angles C4'-P-C4' energy: -31.410 flat angles P-C4'-P energy: -23.627 tors. eta vs tors. theta energy: -47.320 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -547.651155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.651155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.913514 (E_RNA) where: Base-Base interactions energy: -406.727 where: short stacking energy: -152.590 Base-Backbone interact. energy: -0.067 local terms energy: -141.352523 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -24.187 flat angles C4'-P-C4' energy: -25.862 flat angles P-C4'-P energy: -18.235 tors. eta vs tors. theta energy: -50.456 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -529.253056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.253056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.070846 (E_RNA) where: Base-Base interactions energy: -395.808 where: short stacking energy: -149.140 Base-Backbone interact. energy: -0.042 local terms energy: -134.220974 where: bonds (distance) C4'-P energy: -24.908 bonds (distance) P-C4' energy: -13.641 flat angles C4'-P-C4' energy: -28.579 flat angles P-C4'-P energy: -19.784 tors. eta vs tors. theta energy: -47.309 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -608.920763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.920763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.045455 (E_RNA) where: Base-Base interactions energy: -444.663 where: short stacking energy: -167.088 Base-Backbone interact. energy: -0.009 local terms energy: -164.373881 where: bonds (distance) C4'-P energy: -28.487 bonds (distance) P-C4' energy: -31.474 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -50.775 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -603.788563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.788563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.154925 (E_RNA) where: Base-Base interactions energy: -441.592 where: short stacking energy: -174.617 Base-Backbone interact. energy: -0.001 local terms energy: -162.813885 where: bonds (distance) C4'-P energy: -23.053 bonds (distance) P-C4' energy: -30.663 flat angles C4'-P-C4' energy: -33.274 flat angles P-C4'-P energy: -25.563 tors. eta vs tors. theta energy: -50.261 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -593.681010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.681010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.957267 (E_RNA) where: Base-Base interactions energy: -430.964 where: short stacking energy: -165.037 Base-Backbone interact. energy: 0.652 local terms energy: -163.645664 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -28.442 flat angles C4'-P-C4' energy: -36.121 flat angles P-C4'-P energy: -21.498 tors. eta vs tors. theta energy: -52.049 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -593.814040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.814040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.123117 (E_RNA) where: Base-Base interactions energy: -432.557 where: short stacking energy: -169.462 Base-Backbone interact. energy: -0.166 local terms energy: -161.399868 where: bonds (distance) C4'-P energy: -26.626 bonds (distance) P-C4' energy: -29.073 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -24.244 tors. eta vs tors. theta energy: -50.184 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -584.581862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.581862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.983749 (E_RNA) where: Base-Base interactions energy: -427.152 where: short stacking energy: -164.425 Base-Backbone interact. energy: -0.245 local terms energy: -157.586314 where: bonds (distance) C4'-P energy: -20.260 bonds (distance) P-C4' energy: -29.101 flat angles C4'-P-C4' energy: -35.883 flat angles P-C4'-P energy: -22.648 tors. eta vs tors. theta energy: -49.694 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -570.497646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.497646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.688707 (E_RNA) where: Base-Base interactions energy: -419.398 where: short stacking energy: -162.532 Base-Backbone interact. energy: -0.253 local terms energy: -151.037391 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -25.972 flat angles C4'-P-C4' energy: -30.498 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -50.642 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -574.442763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.442763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.546292 (E_RNA) where: Base-Base interactions energy: -423.635 where: short stacking energy: -161.728 Base-Backbone interact. energy: -0.000 local terms energy: -150.910626 where: bonds (distance) C4'-P energy: -21.007 bonds (distance) P-C4' energy: -25.217 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -25.460 tors. eta vs tors. theta energy: -48.515 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -557.622963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.622963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.782947 (E_RNA) where: Base-Base interactions energy: -414.467 where: short stacking energy: -153.659 Base-Backbone interact. energy: -0.003 local terms energy: -143.312965 where: bonds (distance) C4'-P energy: -18.492 bonds (distance) P-C4' energy: -29.292 flat angles C4'-P-C4' energy: -25.449 flat angles P-C4'-P energy: -22.291 tors. eta vs tors. theta energy: -47.789 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -565.514728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.514728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.889203 (E_RNA) where: Base-Base interactions energy: -427.923 where: short stacking energy: -165.170 Base-Backbone interact. energy: -0.001 local terms energy: -137.965057 where: bonds (distance) C4'-P energy: -17.571 bonds (distance) P-C4' energy: -28.094 flat angles C4'-P-C4' energy: -29.480 flat angles P-C4'-P energy: -14.492 tors. eta vs tors. theta energy: -48.328 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -538.776129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.776129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.898802 (E_RNA) where: Base-Base interactions energy: -408.262 where: short stacking energy: -153.522 Base-Backbone interact. energy: -0.005 local terms energy: -130.631634 where: bonds (distance) C4'-P energy: -15.198 bonds (distance) P-C4' energy: -19.546 flat angles C4'-P-C4' energy: -29.574 flat angles P-C4'-P energy: -17.455 tors. eta vs tors. theta energy: -48.858 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -615.021768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.021768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.110783 (E_RNA) where: Base-Base interactions energy: -444.396 where: short stacking energy: -169.720 Base-Backbone interact. energy: -0.009 local terms energy: -170.706291 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -32.993 flat angles C4'-P-C4' energy: -35.632 flat angles P-C4'-P energy: -24.754 tors. eta vs tors. theta energy: -50.446 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -610.173027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.173027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.531617 (E_RNA) where: Base-Base interactions energy: -442.069 where: short stacking energy: -171.996 Base-Backbone interact. energy: -0.005 local terms energy: -168.457664 where: bonds (distance) C4'-P energy: -30.623 bonds (distance) P-C4' energy: -30.571 flat angles C4'-P-C4' energy: -34.239 flat angles P-C4'-P energy: -23.041 tors. eta vs tors. theta energy: -49.983 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -588.976894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.976894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.132306 (E_RNA) where: Base-Base interactions energy: -428.720 where: short stacking energy: -160.403 Base-Backbone interact. energy: -0.171 local terms energy: -160.284621 where: bonds (distance) C4'-P energy: -21.447 bonds (distance) P-C4' energy: -31.596 flat angles C4'-P-C4' energy: -30.219 flat angles P-C4'-P energy: -24.941 tors. eta vs tors. theta energy: -52.082 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -588.824181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.824181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.261851 (E_RNA) where: Base-Base interactions energy: -433.007 where: short stacking energy: -172.462 Base-Backbone interact. energy: -0.001 local terms energy: -156.253968 where: bonds (distance) C4'-P energy: -30.607 bonds (distance) P-C4' energy: -21.933 flat angles C4'-P-C4' energy: -32.493 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -47.785 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -587.130571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.130571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.389622 (E_RNA) where: Base-Base interactions energy: -434.628 where: short stacking energy: -166.406 Base-Backbone interact. energy: -0.042 local terms energy: -152.719390 where: bonds (distance) C4'-P energy: -23.000 bonds (distance) P-C4' energy: -26.606 flat angles C4'-P-C4' energy: -32.438 flat angles P-C4'-P energy: -21.382 tors. eta vs tors. theta energy: -49.294 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -598.214326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.214326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.836913 (E_RNA) where: Base-Base interactions energy: -433.822 where: short stacking energy: -168.373 Base-Backbone interact. energy: -0.001 local terms energy: -165.013954 where: bonds (distance) C4'-P energy: -30.459 bonds (distance) P-C4' energy: -29.738 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -50.061 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -569.134141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.134141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.727603 (E_RNA) where: Base-Base interactions energy: -417.743 where: short stacking energy: -167.191 Base-Backbone interact. energy: -0.282 local terms energy: -151.702628 where: bonds (distance) C4'-P energy: -23.757 bonds (distance) P-C4' energy: -27.081 flat angles C4'-P-C4' energy: -27.275 flat angles P-C4'-P energy: -23.930 tors. eta vs tors. theta energy: -49.659 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -568.714132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.714132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.058493 (E_RNA) where: Base-Base interactions energy: -421.256 where: short stacking energy: -158.922 Base-Backbone interact. energy: -0.037 local terms energy: -147.765627 where: bonds (distance) C4'-P energy: -21.525 bonds (distance) P-C4' energy: -26.595 flat angles C4'-P-C4' energy: -36.089 flat angles P-C4'-P energy: -14.231 tors. eta vs tors. theta energy: -49.325 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -562.291627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.291627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.554250 (E_RNA) where: Base-Base interactions energy: -412.453 where: short stacking energy: -149.590 Base-Backbone interact. energy: -0.006 local terms energy: -150.094882 where: bonds (distance) C4'-P energy: -21.947 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -25.880 flat angles P-C4'-P energy: -25.371 tors. eta vs tors. theta energy: -48.193 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -541.037154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.037154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.643167 (E_RNA) where: Base-Base interactions energy: -405.411 where: short stacking energy: -152.378 Base-Backbone interact. energy: 1.978 local terms energy: -138.209929 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -19.758 flat angles C4'-P-C4' energy: -27.156 flat angles P-C4'-P energy: -20.591 tors. eta vs tors. theta energy: -46.979 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -613.735579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.735579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.770216 (E_RNA) where: Base-Base interactions energy: -450.640 where: short stacking energy: -177.931 Base-Backbone interact. energy: -0.000 local terms energy: -163.254585 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -24.555 flat angles C4'-P-C4' energy: -35.691 flat angles P-C4'-P energy: -26.225 tors. eta vs tors. theta energy: -52.624 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -597.353285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.353285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.657923 (E_RNA) where: Base-Base interactions energy: -436.184 where: short stacking energy: -170.365 Base-Backbone interact. energy: -0.000 local terms energy: -161.474118 where: bonds (distance) C4'-P energy: -27.100 bonds (distance) P-C4' energy: -27.203 flat angles C4'-P-C4' energy: -35.245 flat angles P-C4'-P energy: -24.928 tors. eta vs tors. theta energy: -46.998 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -591.115572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.115572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.389369 (E_RNA) where: Base-Base interactions energy: -437.876 where: short stacking energy: -169.164 Base-Backbone interact. energy: -0.012 local terms energy: -153.605101 where: bonds (distance) C4'-P energy: -27.114 bonds (distance) P-C4' energy: -22.914 flat angles C4'-P-C4' energy: -30.310 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -51.153 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -592.258700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.258700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.590715 (E_RNA) where: Base-Base interactions energy: -424.248 where: short stacking energy: -163.851 Base-Backbone interact. energy: -0.002 local terms energy: -168.340302 where: bonds (distance) C4'-P energy: -30.958 bonds (distance) P-C4' energy: -29.998 flat angles C4'-P-C4' energy: -34.512 flat angles P-C4'-P energy: -23.599 tors. eta vs tors. theta energy: -49.273 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -575.228870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.228870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.694456 (E_RNA) where: Base-Base interactions energy: -421.637 where: short stacking energy: -158.428 Base-Backbone interact. energy: -0.123 local terms energy: -153.933724 where: bonds (distance) C4'-P energy: -26.301 bonds (distance) P-C4' energy: -21.620 flat angles C4'-P-C4' energy: -30.498 flat angles P-C4'-P energy: -25.345 tors. eta vs tors. theta energy: -50.170 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -582.547455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.547455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.815075 (E_RNA) where: Base-Base interactions energy: -430.634 where: short stacking energy: -167.637 Base-Backbone interact. energy: -0.001 local terms energy: -152.180479 where: bonds (distance) C4'-P energy: -21.727 bonds (distance) P-C4' energy: -28.905 flat angles C4'-P-C4' energy: -33.548 flat angles P-C4'-P energy: -18.587 tors. eta vs tors. theta energy: -49.414 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -571.255309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.255309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.411924 (E_RNA) where: Base-Base interactions energy: -418.879 where: short stacking energy: -161.840 Base-Backbone interact. energy: -0.049 local terms energy: -152.484706 where: bonds (distance) C4'-P energy: -27.055 bonds (distance) P-C4' energy: -30.804 flat angles C4'-P-C4' energy: -29.680 flat angles P-C4'-P energy: -18.250 tors. eta vs tors. theta energy: -46.696 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -558.231350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.231350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.731759 (E_RNA) where: Base-Base interactions energy: -414.925 where: short stacking energy: -158.468 Base-Backbone interact. energy: -0.005 local terms energy: -143.801760 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -18.046 tors. eta vs tors. theta energy: -46.602 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -549.989636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.989636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.239003 (E_RNA) where: Base-Base interactions energy: -412.335 where: short stacking energy: -151.176 Base-Backbone interact. energy: -0.000 local terms energy: -139.046464 where: bonds (distance) C4'-P energy: -19.487 bonds (distance) P-C4' energy: -18.558 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -20.392 tors. eta vs tors. theta energy: -49.334 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.143 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -543.568331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.568331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.606404 (E_RNA) where: Base-Base interactions energy: -408.131 where: short stacking energy: -155.509 Base-Backbone interact. energy: -0.001 local terms energy: -138.471714 where: bonds (distance) C4'-P energy: -26.958 bonds (distance) P-C4' energy: -19.681 flat angles C4'-P-C4' energy: -24.742 flat angles P-C4'-P energy: -18.715 tors. eta vs tors. theta energy: -48.376 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.998 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -598.880630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.880630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.051114 (E_RNA) where: Base-Base interactions energy: -436.273 where: short stacking energy: -162.207 Base-Backbone interact. energy: -0.002 local terms energy: -162.776215 where: bonds (distance) C4'-P energy: -28.843 bonds (distance) P-C4' energy: -30.930 flat angles C4'-P-C4' energy: -30.623 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -49.538 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -601.064986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.064986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.235539 (E_RNA) where: Base-Base interactions energy: -438.219 where: short stacking energy: -166.165 Base-Backbone interact. energy: 0.179 local terms energy: -163.196430 where: bonds (distance) C4'-P energy: -31.940 bonds (distance) P-C4' energy: -24.142 flat angles C4'-P-C4' energy: -33.183 flat angles P-C4'-P energy: -26.827 tors. eta vs tors. theta energy: -47.105 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -593.258994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.258994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.374722 (E_RNA) where: Base-Base interactions energy: -439.282 where: short stacking energy: -171.746 Base-Backbone interact. energy: -0.002 local terms energy: -154.091348 where: bonds (distance) C4'-P energy: -20.598 bonds (distance) P-C4' energy: -25.690 flat angles C4'-P-C4' energy: -33.488 flat angles P-C4'-P energy: -23.506 tors. eta vs tors. theta energy: -50.809 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -592.120180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.120180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.278739 (E_RNA) where: Base-Base interactions energy: -433.179 where: short stacking energy: -167.083 Base-Backbone interact. energy: -0.122 local terms energy: -158.978178 where: bonds (distance) C4'-P energy: -31.158 bonds (distance) P-C4' energy: -27.679 flat angles C4'-P-C4' energy: -27.329 flat angles P-C4'-P energy: -23.069 tors. eta vs tors. theta energy: -49.742 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -589.226872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.226872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.566687 (E_RNA) where: Base-Base interactions energy: -427.645 where: short stacking energy: -168.191 Base-Backbone interact. energy: -0.003 local terms energy: -161.919229 where: bonds (distance) C4'-P energy: -29.093 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -33.564 flat angles P-C4'-P energy: -24.995 tors. eta vs tors. theta energy: -49.303 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -570.498060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.498060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.659275 (E_RNA) where: Base-Base interactions energy: -429.173 where: short stacking energy: -160.977 Base-Backbone interact. energy: -0.008 local terms energy: -141.478257 where: bonds (distance) C4'-P energy: -28.285 bonds (distance) P-C4' energy: -24.762 flat angles C4'-P-C4' energy: -23.716 flat angles P-C4'-P energy: -14.699 tors. eta vs tors. theta energy: -50.017 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -561.132549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.132549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.437209 (E_RNA) where: Base-Base interactions energy: -414.282 where: short stacking energy: -156.240 Base-Backbone interact. energy: -0.001 local terms energy: -147.154464 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -20.117 flat angles C4'-P-C4' energy: -32.297 flat angles P-C4'-P energy: -23.451 tors. eta vs tors. theta energy: -47.141 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -555.726665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.726665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.010979 (E_RNA) where: Base-Base interactions energy: -413.616 where: short stacking energy: -163.169 Base-Backbone interact. energy: -0.003 local terms energy: -142.392562 where: bonds (distance) C4'-P energy: -24.795 bonds (distance) P-C4' energy: -23.567 flat angles C4'-P-C4' energy: -26.342 flat angles P-C4'-P energy: -20.333 tors. eta vs tors. theta energy: -47.356 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -550.868180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.868180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.658891 (E_RNA) where: Base-Base interactions energy: -407.316 where: short stacking energy: -153.282 Base-Backbone interact. energy: -0.078 local terms energy: -147.433249 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -25.997 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -15.040 tors. eta vs tors. theta energy: -49.124 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.168 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -543.342732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.342732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.519993 (E_RNA) where: Base-Base interactions energy: -405.862 where: short stacking energy: -153.528 Base-Backbone interact. energy: -0.241 local terms energy: -137.416519 where: bonds (distance) C4'-P energy: -22.031 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -26.997 flat angles P-C4'-P energy: -17.648 tors. eta vs tors. theta energy: -46.427 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -609.507243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.507243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.757787 (E_RNA) where: Base-Base interactions energy: -447.967 where: short stacking energy: -171.679 Base-Backbone interact. energy: -0.001 local terms energy: -161.835291 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -27.728 flat angles C4'-P-C4' energy: -32.115 flat angles P-C4'-P energy: -27.532 tors. eta vs tors. theta energy: -51.053 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -601.851186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.851186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.147215 (E_RNA) where: Base-Base interactions energy: -428.072 where: short stacking energy: -168.637 Base-Backbone interact. energy: -0.043 local terms energy: -174.032819 where: bonds (distance) C4'-P energy: -28.383 bonds (distance) P-C4' energy: -31.963 flat angles C4'-P-C4' energy: -35.627 flat angles P-C4'-P energy: -27.797 tors. eta vs tors. theta energy: -50.262 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -594.777756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.777756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.183351 (E_RNA) where: Base-Base interactions energy: -429.156 where: short stacking energy: -162.465 Base-Backbone interact. energy: -0.019 local terms energy: -168.576562 where: bonds (distance) C4'-P energy: -28.118 bonds (distance) P-C4' energy: -33.366 flat angles C4'-P-C4' energy: -33.608 flat angles P-C4'-P energy: -22.791 tors. eta vs tors. theta energy: -50.694 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.567 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -596.027774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.027774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.271069 (E_RNA) where: Base-Base interactions energy: -430.286 where: short stacking energy: -162.845 Base-Backbone interact. energy: -0.043 local terms energy: -165.941462 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -32.879 flat angles C4'-P-C4' energy: -32.965 flat angles P-C4'-P energy: -26.303 tors. eta vs tors. theta energy: -49.337 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -583.389273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.389273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.797078 (E_RNA) where: Base-Base interactions energy: -435.812 where: short stacking energy: -168.572 Base-Backbone interact. energy: -0.008 local terms energy: -147.977696 where: bonds (distance) C4'-P energy: -20.728 bonds (distance) P-C4' energy: -22.092 flat angles C4'-P-C4' energy: -33.696 flat angles P-C4'-P energy: -21.358 tors. eta vs tors. theta energy: -50.103 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -557.204342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.204342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.377863 (E_RNA) where: Base-Base interactions energy: -414.388 where: short stacking energy: -157.413 Base-Backbone interact. energy: -0.000 local terms energy: -142.990010 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -23.354 flat angles C4'-P-C4' energy: -25.157 flat angles P-C4'-P energy: -20.946 tors. eta vs tors. theta energy: -50.109 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -560.590137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.590137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.008607 (E_RNA) where: Base-Base interactions energy: -415.276 where: short stacking energy: -161.884 Base-Backbone interact. energy: -0.050 local terms energy: -145.682200 where: bonds (distance) C4'-P energy: -23.079 bonds (distance) P-C4' energy: -25.293 flat angles C4'-P-C4' energy: -26.848 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -48.610 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -562.952552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.952552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.403087 (E_RNA) where: Base-Base interactions energy: -408.961 where: short stacking energy: -150.717 Base-Backbone interact. energy: -0.221 local terms energy: -154.221080 where: bonds (distance) C4'-P energy: -24.023 bonds (distance) P-C4' energy: -29.269 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -47.377 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -555.949494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.949494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.662147 (E_RNA) where: Base-Base interactions energy: -412.062 where: short stacking energy: -160.694 Base-Backbone interact. energy: -0.005 local terms energy: -145.066691 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -15.921 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -21.385 tors. eta vs tors. theta energy: -50.912 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.471 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -551.335990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.335990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.768817 (E_RNA) where: Base-Base interactions energy: -416.632 where: short stacking energy: -160.960 Base-Backbone interact. energy: -0.002 local terms energy: -137.676179 where: bonds (distance) C4'-P energy: -22.115 bonds (distance) P-C4' energy: -22.886 flat angles C4'-P-C4' energy: -24.648 flat angles P-C4'-P energy: -18.515 tors. eta vs tors. theta energy: -49.513 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.541 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -615.815213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.815213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.865358 (E_RNA) where: Base-Base interactions energy: -449.222 where: short stacking energy: -175.179 Base-Backbone interact. energy: -0.002 local terms energy: -166.641441 where: bonds (distance) C4'-P energy: -24.807 bonds (distance) P-C4' energy: -28.277 flat angles C4'-P-C4' energy: -34.840 flat angles P-C4'-P energy: -25.534 tors. eta vs tors. theta energy: -53.184 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -600.325979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.325979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.516978 (E_RNA) where: Base-Base interactions energy: -437.485 where: short stacking energy: -169.368 Base-Backbone interact. energy: -0.000 local terms energy: -163.031260 where: bonds (distance) C4'-P energy: -27.683 bonds (distance) P-C4' energy: -32.305 flat angles C4'-P-C4' energy: -27.913 flat angles P-C4'-P energy: -24.917 tors. eta vs tors. theta energy: -50.213 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -595.537496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.537496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.610046 (E_RNA) where: Base-Base interactions energy: -439.635 where: short stacking energy: -173.063 Base-Backbone interact. energy: -0.002 local terms energy: -155.972994 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -26.468 flat angles C4'-P-C4' energy: -33.510 flat angles P-C4'-P energy: -21.572 tors. eta vs tors. theta energy: -50.536 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -593.402341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.402341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.764841 (E_RNA) where: Base-Base interactions energy: -441.699 where: short stacking energy: -172.730 Base-Backbone interact. energy: -0.000 local terms energy: -154.206043 where: bonds (distance) C4'-P energy: -24.055 bonds (distance) P-C4' energy: -24.284 flat angles C4'-P-C4' energy: -33.470 flat angles P-C4'-P energy: -24.289 tors. eta vs tors. theta energy: -48.108 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.140 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -580.570447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.570447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.945655 (E_RNA) where: Base-Base interactions energy: -429.913 where: short stacking energy: -164.293 Base-Backbone interact. energy: -0.289 local terms energy: -150.743100 where: bonds (distance) C4'-P energy: -26.141 bonds (distance) P-C4' energy: -18.196 flat angles C4'-P-C4' energy: -31.361 flat angles P-C4'-P energy: -24.799 tors. eta vs tors. theta energy: -50.245 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -564.448696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.448696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.814856 (E_RNA) where: Base-Base interactions energy: -418.813 where: short stacking energy: -163.962 Base-Backbone interact. energy: -0.000 local terms energy: -147.111490 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -25.070 flat angles C4'-P-C4' energy: -29.594 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -47.961 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.110 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -580.365330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.365330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.426147 (E_RNA) where: Base-Base interactions energy: -418.508 where: short stacking energy: -154.309 Base-Backbone interact. energy: -0.002 local terms energy: -161.916464 where: bonds (distance) C4'-P energy: -26.887 bonds (distance) P-C4' energy: -29.777 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -49.009 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -555.234218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.234218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.449255 (E_RNA) where: Base-Base interactions energy: -416.859 where: short stacking energy: -158.641 Base-Backbone interact. energy: -0.002 local terms energy: -138.588779 where: bonds (distance) C4'-P energy: -21.038 bonds (distance) P-C4' energy: -18.782 flat angles C4'-P-C4' energy: -28.656 flat angles P-C4'-P energy: -22.381 tors. eta vs tors. theta energy: -47.733 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -553.853157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.853157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.491794 (E_RNA) where: Base-Base interactions energy: -415.982 where: short stacking energy: -160.329 Base-Backbone interact. energy: -0.002 local terms energy: -138.508162 where: bonds (distance) C4'-P energy: -24.093 bonds (distance) P-C4' energy: -22.774 flat angles C4'-P-C4' energy: -25.510 flat angles P-C4'-P energy: -17.132 tors. eta vs tors. theta energy: -48.999 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -555.517835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.517835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.828571 (E_RNA) where: Base-Base interactions energy: -415.542 where: short stacking energy: -162.119 Base-Backbone interact. energy: -0.002 local terms energy: -144.099212 where: bonds (distance) C4'-P energy: -20.477 bonds (distance) P-C4' energy: -21.892 flat angles C4'-P-C4' energy: -30.980 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -48.870 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.815 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -610.889509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.889509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.126829 (E_RNA) where: Base-Base interactions energy: -441.144 where: short stacking energy: -169.751 Base-Backbone interact. energy: -0.292 local terms energy: -169.690930 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -28.513 flat angles C4'-P-C4' energy: -34.362 flat angles P-C4'-P energy: -27.980 tors. eta vs tors. theta energy: -52.179 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -601.565128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.565128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.945548 (E_RNA) where: Base-Base interactions energy: -450.138 where: short stacking energy: -174.903 Base-Backbone interact. energy: -0.009 local terms energy: -151.797828 where: bonds (distance) C4'-P energy: -19.277 bonds (distance) P-C4' energy: -28.899 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -21.849 tors. eta vs tors. theta energy: -50.759 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -600.012365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.012365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.527521 (E_RNA) where: Base-Base interactions energy: -438.242 where: short stacking energy: -168.958 Base-Backbone interact. energy: -0.001 local terms energy: -162.284432 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -31.993 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -24.347 tors. eta vs tors. theta energy: -49.208 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -595.208317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.208317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.373076 (E_RNA) where: Base-Base interactions energy: -433.374 where: short stacking energy: -167.286 Base-Backbone interact. energy: -0.000 local terms energy: -161.998965 where: bonds (distance) C4'-P energy: -22.840 bonds (distance) P-C4' energy: -25.899 flat angles C4'-P-C4' energy: -32.707 flat angles P-C4'-P energy: -28.548 tors. eta vs tors. theta energy: -52.005 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -589.828827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.828827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.315030 (E_RNA) where: Base-Base interactions energy: -434.419 where: short stacking energy: -171.599 Base-Backbone interact. energy: -0.006 local terms energy: -155.910104 where: bonds (distance) C4'-P energy: -21.029 bonds (distance) P-C4' energy: -32.532 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -22.138 tors. eta vs tors. theta energy: -49.402 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -567.837326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.837326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.174898 (E_RNA) where: Base-Base interactions energy: -427.745 where: short stacking energy: -166.679 Base-Backbone interact. energy: -0.002 local terms energy: -141.101380 where: bonds (distance) C4'-P energy: -23.853 bonds (distance) P-C4' energy: -16.306 flat angles C4'-P-C4' energy: -27.684 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -49.040 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.673 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -564.132983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.132983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.643723 (E_RNA) where: Base-Base interactions energy: -405.976 where: short stacking energy: -154.962 Base-Backbone interact. energy: 0.615 local terms energy: -159.282719 where: bonds (distance) C4'-P energy: -27.682 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -34.111 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -49.016 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -556.679919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.679919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.934060 (E_RNA) where: Base-Base interactions energy: -417.765 where: short stacking energy: -165.632 Base-Backbone interact. energy: 0.054 local terms energy: -139.223062 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -20.361 flat angles C4'-P-C4' energy: -29.071 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -47.115 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -551.061437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.061437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.349878 (E_RNA) where: Base-Base interactions energy: -414.738 where: short stacking energy: -158.810 Base-Backbone interact. energy: -0.281 local terms energy: -136.330520 where: bonds (distance) C4'-P energy: -21.619 bonds (distance) P-C4' energy: -18.552 flat angles C4'-P-C4' energy: -26.050 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -47.949 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -548.545571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.545571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.211146 (E_RNA) where: Base-Base interactions energy: -405.243 where: short stacking energy: -148.289 Base-Backbone interact. energy: -0.005 local terms energy: -143.964164 where: bonds (distance) C4'-P energy: -21.748 bonds (distance) P-C4' energy: -25.785 flat angles C4'-P-C4' energy: -25.508 flat angles P-C4'-P energy: -25.484 tors. eta vs tors. theta energy: -45.439 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -614.754036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.754036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.873041 (E_RNA) where: Base-Base interactions energy: -446.655 where: short stacking energy: -170.641 Base-Backbone interact. energy: -0.001 local terms energy: -168.217482 where: bonds (distance) C4'-P energy: -25.064 bonds (distance) P-C4' energy: -29.261 flat angles C4'-P-C4' energy: -34.135 flat angles P-C4'-P energy: -28.831 tors. eta vs tors. theta energy: -50.926 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -601.770238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.770238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.864293 (E_RNA) where: Base-Base interactions energy: -446.488 where: short stacking energy: -173.352 Base-Backbone interact. energy: -0.001 local terms energy: -155.375824 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -31.609 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -51.589 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -598.978156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.978156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.088810 (E_RNA) where: Base-Base interactions energy: -436.735 where: short stacking energy: -168.743 Base-Backbone interact. energy: -0.001 local terms energy: -162.352614 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -29.090 flat angles C4'-P-C4' energy: -33.393 flat angles P-C4'-P energy: -24.429 tors. eta vs tors. theta energy: -50.501 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -596.368398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.368398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.847159 (E_RNA) where: Base-Base interactions energy: -437.637 where: short stacking energy: -176.402 Base-Backbone interact. energy: -0.289 local terms energy: -158.920705 where: bonds (distance) C4'-P energy: -28.883 bonds (distance) P-C4' energy: -21.364 flat angles C4'-P-C4' energy: -32.811 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -52.248 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -575.224022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.224022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.358963 (E_RNA) where: Base-Base interactions energy: -418.788 where: short stacking energy: -164.262 Base-Backbone interact. energy: -0.126 local terms energy: -158.530205 where: bonds (distance) C4'-P energy: -28.929 bonds (distance) P-C4' energy: -25.665 flat angles C4'-P-C4' energy: -29.662 flat angles P-C4'-P energy: -25.414 tors. eta vs tors. theta energy: -48.861 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.085 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -586.048385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.048385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.762795 (E_RNA) where: Base-Base interactions energy: -433.198 where: short stacking energy: -170.427 Base-Backbone interact. energy: -0.290 local terms energy: -153.275106 where: bonds (distance) C4'-P energy: -17.053 bonds (distance) P-C4' energy: -29.237 flat angles C4'-P-C4' energy: -31.598 flat angles P-C4'-P energy: -25.338 tors. eta vs tors. theta energy: -50.050 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -552.309689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.309689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.447407 (E_RNA) where: Base-Base interactions energy: -409.154 where: short stacking energy: -147.921 Base-Backbone interact. energy: -0.011 local terms energy: -143.282322 where: bonds (distance) C4'-P energy: -23.437 bonds (distance) P-C4' energy: -26.097 flat angles C4'-P-C4' energy: -27.001 flat angles P-C4'-P energy: -18.271 tors. eta vs tors. theta energy: -48.477 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -569.744886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.744886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.010008 (E_RNA) where: Base-Base interactions energy: -419.552 where: short stacking energy: -155.823 Base-Backbone interact. energy: -0.002 local terms energy: -150.456146 where: bonds (distance) C4'-P energy: -18.583 bonds (distance) P-C4' energy: -24.701 flat angles C4'-P-C4' energy: -33.610 flat angles P-C4'-P energy: -24.594 tors. eta vs tors. theta energy: -48.969 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -549.830177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.830177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.417702 (E_RNA) where: Base-Base interactions energy: -418.129 where: short stacking energy: -162.930 Base-Backbone interact. energy: -0.007 local terms energy: -132.414120 where: bonds (distance) C4'-P energy: -21.457 bonds (distance) P-C4' energy: -22.586 flat angles C4'-P-C4' energy: -21.980 flat angles P-C4'-P energy: -18.793 tors. eta vs tors. theta energy: -47.597 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -566.907690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.907690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.233010 (E_RNA) where: Base-Base interactions energy: -410.815 where: short stacking energy: -152.602 Base-Backbone interact. energy: -0.001 local terms energy: -156.417137 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -26.914 flat angles C4'-P-C4' energy: -26.881 flat angles P-C4'-P energy: -25.523 tors. eta vs tors. theta energy: -50.116 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -606.522165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.522165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.721258 (E_RNA) where: Base-Base interactions energy: -437.763 where: short stacking energy: -167.801 Base-Backbone interact. energy: -0.019 local terms energy: -168.939019 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -30.638 flat angles C4'-P-C4' energy: -36.072 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -52.999 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -608.582572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.582572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.023218 (E_RNA) where: Base-Base interactions energy: -443.556 where: short stacking energy: -171.905 Base-Backbone interact. energy: -0.576 local terms energy: -164.891445 where: bonds (distance) C4'-P energy: -26.591 bonds (distance) P-C4' energy: -30.147 flat angles C4'-P-C4' energy: -32.755 flat angles P-C4'-P energy: -25.410 tors. eta vs tors. theta energy: -49.988 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -602.180247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.180247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.558593 (E_RNA) where: Base-Base interactions energy: -443.368 where: short stacking energy: -169.004 Base-Backbone interact. energy: -0.004 local terms energy: -159.186416 where: bonds (distance) C4'-P energy: -28.413 bonds (distance) P-C4' energy: -26.190 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -24.511 tors. eta vs tors. theta energy: -48.544 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -590.148427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.148427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.243192 (E_RNA) where: Base-Base interactions energy: -437.088 where: short stacking energy: -167.829 Base-Backbone interact. energy: -0.001 local terms energy: -153.154284 where: bonds (distance) C4'-P energy: -22.258 bonds (distance) P-C4' energy: -26.557 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -52.252 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -577.574266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.574266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.649340 (E_RNA) where: Base-Base interactions energy: -422.266 where: short stacking energy: -159.349 Base-Backbone interact. energy: -0.000 local terms energy: -155.382873 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -31.403 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -49.944 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -576.919632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.919632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.146433 (E_RNA) where: Base-Base interactions energy: -409.464 where: short stacking energy: -153.475 Base-Backbone interact. energy: -0.002 local terms energy: -167.679934 where: bonds (distance) C4'-P energy: -25.463 bonds (distance) P-C4' energy: -35.443 flat angles C4'-P-C4' energy: -32.952 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -49.638 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -570.966229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.966229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.296310 (E_RNA) where: Base-Base interactions energy: -424.360 where: short stacking energy: -160.737 Base-Backbone interact. energy: -0.239 local terms energy: -146.697716 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -26.631 flat angles C4'-P-C4' energy: -25.121 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -47.409 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -541.662911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.662911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.134101 (E_RNA) where: Base-Base interactions energy: -411.027 where: short stacking energy: -156.805 Base-Backbone interact. energy: -0.004 local terms energy: -131.318924 where: bonds (distance) C4'-P energy: -19.361 bonds (distance) P-C4' energy: -25.949 flat angles C4'-P-C4' energy: -25.679 flat angles P-C4'-P energy: -15.486 tors. eta vs tors. theta energy: -44.844 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -548.716358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.716358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.135762 (E_RNA) where: Base-Base interactions energy: -415.809 where: short stacking energy: -160.001 Base-Backbone interact. energy: -0.214 local terms energy: -133.113228 where: bonds (distance) C4'-P energy: -11.289 bonds (distance) P-C4' energy: -26.740 flat angles C4'-P-C4' energy: -26.365 flat angles P-C4'-P energy: -20.834 tors. eta vs tors. theta energy: -47.885 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -559.535192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.535192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.856773 (E_RNA) where: Base-Base interactions energy: -415.953 where: short stacking energy: -159.615 Base-Backbone interact. energy: -0.157 local terms energy: -143.746694 where: bonds (distance) C4'-P energy: -21.586 bonds (distance) P-C4' energy: -20.322 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -24.141 tors. eta vs tors. theta energy: -47.276 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -609.248952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.248952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.302684 (E_RNA) where: Base-Base interactions energy: -449.635 where: short stacking energy: -173.803 Base-Backbone interact. energy: -0.001 local terms energy: -159.666677 where: bonds (distance) C4'-P energy: -24.357 bonds (distance) P-C4' energy: -27.904 flat angles C4'-P-C4' energy: -33.092 flat angles P-C4'-P energy: -26.695 tors. eta vs tors. theta energy: -47.619 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -605.672983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.672983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.992316 (E_RNA) where: Base-Base interactions energy: -441.994 where: short stacking energy: -173.382 Base-Backbone interact. energy: -0.001 local terms energy: -163.997335 where: bonds (distance) C4'-P energy: -26.310 bonds (distance) P-C4' energy: -27.737 flat angles C4'-P-C4' energy: -33.323 flat angles P-C4'-P energy: -25.396 tors. eta vs tors. theta energy: -51.232 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -593.433228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.433228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.514687 (E_RNA) where: Base-Base interactions energy: -439.271 where: short stacking energy: -171.470 Base-Backbone interact. energy: -0.008 local terms energy: -154.235883 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -30.384 flat angles P-C4'-P energy: -22.541 tors. eta vs tors. theta energy: -51.643 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -596.474556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.474556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.670336 (E_RNA) where: Base-Base interactions energy: -438.522 where: short stacking energy: -168.879 Base-Backbone interact. energy: -0.041 local terms energy: -158.107270 where: bonds (distance) C4'-P energy: -27.257 bonds (distance) P-C4' energy: -28.126 flat angles C4'-P-C4' energy: -32.011 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -49.397 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -584.864159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.864159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.499040 (E_RNA) where: Base-Base interactions energy: -424.731 where: short stacking energy: -167.869 Base-Backbone interact. energy: -0.002 local terms energy: -160.766186 where: bonds (distance) C4'-P energy: -28.657 bonds (distance) P-C4' energy: -28.382 flat angles C4'-P-C4' energy: -31.607 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -48.093 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -569.505446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.505446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.899964 (E_RNA) where: Base-Base interactions energy: -420.400 where: short stacking energy: -161.440 Base-Backbone interact. energy: -0.000 local terms energy: -149.499823 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -24.520 flat angles C4'-P-C4' energy: -27.395 flat angles P-C4'-P energy: -23.010 tors. eta vs tors. theta energy: -49.212 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -540.848700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.848700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.156203 (E_RNA) where: Base-Base interactions energy: -407.440 where: short stacking energy: -154.878 Base-Backbone interact. energy: -0.006 local terms energy: -133.709637 where: bonds (distance) C4'-P energy: -23.526 bonds (distance) P-C4' energy: -21.244 flat angles C4'-P-C4' energy: -25.705 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -42.307 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -558.915103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.915103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.308262 (E_RNA) where: Base-Base interactions energy: -419.611 where: short stacking energy: -163.337 Base-Backbone interact. energy: -0.399 local terms energy: -139.298582 where: bonds (distance) C4'-P energy: -18.563 bonds (distance) P-C4' energy: -25.119 flat angles C4'-P-C4' energy: -25.054 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -50.096 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -554.538136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.538136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.641426 (E_RNA) where: Base-Base interactions energy: -412.040 where: short stacking energy: -159.460 Base-Backbone interact. energy: -0.005 local terms energy: -142.596103 where: bonds (distance) C4'-P energy: -23.331 bonds (distance) P-C4' energy: -26.763 flat angles C4'-P-C4' energy: -29.190 flat angles P-C4'-P energy: -14.860 tors. eta vs tors. theta energy: -48.452 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -541.197012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.197012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.540889 (E_RNA) where: Base-Base interactions energy: -408.571 where: short stacking energy: -158.457 Base-Backbone interact. energy: -0.004 local terms energy: -132.966715 where: bonds (distance) C4'-P energy: -11.359 bonds (distance) P-C4' energy: -26.941 flat angles C4'-P-C4' energy: -26.983 flat angles P-C4'-P energy: -17.440 tors. eta vs tors. theta energy: -50.245 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -604.631170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.631170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.771125 (E_RNA) where: Base-Base interactions energy: -442.453 where: short stacking energy: -171.967 Base-Backbone interact. energy: -0.011 local terms energy: -162.307003 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -30.240 flat angles C4'-P-C4' energy: -33.140 flat angles P-C4'-P energy: -22.932 tors. eta vs tors. theta energy: -50.026 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -604.835694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.835694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.860449 (E_RNA) where: Base-Base interactions energy: -438.316 where: short stacking energy: -175.179 Base-Backbone interact. energy: -0.002 local terms energy: -166.541630 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -28.277 flat angles C4'-P-C4' energy: -32.595 flat angles P-C4'-P energy: -27.346 tors. eta vs tors. theta energy: -50.011 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -605.320474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.320474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.540341 (E_RNA) where: Base-Base interactions energy: -441.380 where: short stacking energy: -172.474 Base-Backbone interact. energy: -0.001 local terms energy: -164.159260 where: bonds (distance) C4'-P energy: -27.425 bonds (distance) P-C4' energy: -29.337 flat angles C4'-P-C4' energy: -29.981 flat angles P-C4'-P energy: -28.278 tors. eta vs tors. theta energy: -49.138 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -588.780319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.780319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.309071 (E_RNA) where: Base-Base interactions energy: -433.224 where: short stacking energy: -167.176 Base-Backbone interact. energy: -0.001 local terms energy: -156.084791 where: bonds (distance) C4'-P energy: -27.257 bonds (distance) P-C4' energy: -22.060 flat angles C4'-P-C4' energy: -32.769 flat angles P-C4'-P energy: -24.338 tors. eta vs tors. theta energy: -49.661 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -587.740511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.740511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.962234 (E_RNA) where: Base-Base interactions energy: -433.747 where: short stacking energy: -164.827 Base-Backbone interact. energy: -0.001 local terms energy: -154.214632 where: bonds (distance) C4'-P energy: -22.582 bonds (distance) P-C4' energy: -24.768 flat angles C4'-P-C4' energy: -33.427 flat angles P-C4'-P energy: -24.542 tors. eta vs tors. theta energy: -48.895 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -575.056638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.056638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.291088 (E_RNA) where: Base-Base interactions energy: -425.950 where: short stacking energy: -164.390 Base-Backbone interact. energy: -0.004 local terms energy: -149.337265 where: bonds (distance) C4'-P energy: -27.770 bonds (distance) P-C4' energy: -24.037 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -17.561 tors. eta vs tors. theta energy: -49.498 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -566.223800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.223800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.491485 (E_RNA) where: Base-Base interactions energy: -420.703 where: short stacking energy: -159.774 Base-Backbone interact. energy: -0.031 local terms energy: -145.757325 where: bonds (distance) C4'-P energy: -17.800 bonds (distance) P-C4' energy: -27.433 flat angles C4'-P-C4' energy: -29.320 flat angles P-C4'-P energy: -24.060 tors. eta vs tors. theta energy: -47.145 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -559.785729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.785729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.551293 (E_RNA) where: Base-Base interactions energy: -419.745 where: short stacking energy: -163.613 Base-Backbone interact. energy: -0.001 local terms energy: -140.804744 where: bonds (distance) C4'-P energy: -24.072 bonds (distance) P-C4' energy: -24.953 flat angles C4'-P-C4' energy: -26.369 flat angles P-C4'-P energy: -17.689 tors. eta vs tors. theta energy: -47.721 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -559.306677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.306677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.950451 (E_RNA) where: Base-Base interactions energy: -423.959 where: short stacking energy: -165.785 Base-Backbone interact. energy: -0.134 local terms energy: -135.857081 where: bonds (distance) C4'-P energy: -19.248 bonds (distance) P-C4' energy: -20.388 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -47.169 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -556.672823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.672823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.810517 (E_RNA) where: Base-Base interactions energy: -408.982 where: short stacking energy: -150.806 Base-Backbone interact. energy: -0.005 local terms energy: -147.823367 where: bonds (distance) C4'-P energy: -17.271 bonds (distance) P-C4' energy: -28.140 flat angles C4'-P-C4' energy: -29.066 flat angles P-C4'-P energy: -24.182 tors. eta vs tors. theta energy: -49.163 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -605.107737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.107737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.606619 (E_RNA) where: Base-Base interactions energy: -444.267 where: short stacking energy: -171.617 Base-Backbone interact. energy: -0.001 local terms energy: -161.338343 where: bonds (distance) C4'-P energy: -26.166 bonds (distance) P-C4' energy: -29.398 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -25.228 tors. eta vs tors. theta energy: -48.800 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -611.231895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.231895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.407626 (E_RNA) where: Base-Base interactions energy: -445.095 where: short stacking energy: -172.149 Base-Backbone interact. energy: -0.127 local terms energy: -166.186047 where: bonds (distance) C4'-P energy: -29.472 bonds (distance) P-C4' energy: -28.099 flat angles C4'-P-C4' energy: -33.436 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: -52.649 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -595.004875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.004875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.111335 (E_RNA) where: Base-Base interactions energy: -437.444 where: short stacking energy: -167.997 Base-Backbone interact. energy: -0.083 local terms energy: -157.583485 where: bonds (distance) C4'-P energy: -31.741 bonds (distance) P-C4' energy: -24.981 flat angles C4'-P-C4' energy: -29.042 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -49.679 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -594.551836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.551836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.810991 (E_RNA) where: Base-Base interactions energy: -433.373 where: short stacking energy: -170.703 Base-Backbone interact. energy: -0.002 local terms energy: -161.436289 where: bonds (distance) C4'-P energy: -29.568 bonds (distance) P-C4' energy: -25.339 flat angles C4'-P-C4' energy: -35.097 flat angles P-C4'-P energy: -20.128 tors. eta vs tors. theta energy: -51.305 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -590.124298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.124298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.587646 (E_RNA) where: Base-Base interactions energy: -430.982 where: short stacking energy: -174.133 Base-Backbone interact. energy: -0.591 local terms energy: -159.014754 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -27.563 flat angles C4'-P-C4' energy: -32.009 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -49.180 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -578.016675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.016675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.338679 (E_RNA) where: Base-Base interactions energy: -427.049 where: short stacking energy: -168.157 Base-Backbone interact. energy: -0.002 local terms energy: -151.287135 where: bonds (distance) C4'-P energy: -27.118 bonds (distance) P-C4' energy: -21.994 flat angles C4'-P-C4' energy: -29.343 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -49.356 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -567.050927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.050927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.347436 (E_RNA) where: Base-Base interactions energy: -417.487 where: short stacking energy: -165.592 Base-Backbone interact. energy: -0.004 local terms energy: -149.856449 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -24.236 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -47.943 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -546.493567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.493567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.725094 (E_RNA) where: Base-Base interactions energy: -411.882 where: short stacking energy: -154.560 Base-Backbone interact. energy: -0.153 local terms energy: -135.056331 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -21.881 flat angles C4'-P-C4' energy: -26.541 flat angles P-C4'-P energy: -18.610 tors. eta vs tors. theta energy: -44.286 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -548.278359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.278359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.797278 (E_RNA) where: Base-Base interactions energy: -399.239 where: short stacking energy: -153.929 Base-Backbone interact. energy: 0.007 local terms energy: -149.564923 where: bonds (distance) C4'-P energy: -19.839 bonds (distance) P-C4' energy: -28.590 flat angles C4'-P-C4' energy: -28.417 flat angles P-C4'-P energy: -24.001 tors. eta vs tors. theta energy: -48.718 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -540.036993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.036993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.856154 (E_RNA) where: Base-Base interactions energy: -406.105 where: short stacking energy: -152.807 Base-Backbone interact. energy: -0.001 local terms energy: -134.749568 where: bonds (distance) C4'-P energy: -24.630 bonds (distance) P-C4' energy: -24.369 flat angles C4'-P-C4' energy: -21.324 flat angles P-C4'-P energy: -19.589 tors. eta vs tors. theta energy: -44.838 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -609.943783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.943783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.085846 (E_RNA) where: Base-Base interactions energy: -441.391 where: short stacking energy: -170.759 Base-Backbone interact. energy: -0.000 local terms energy: -168.694282 where: bonds (distance) C4'-P energy: -22.439 bonds (distance) P-C4' energy: -29.915 flat angles C4'-P-C4' energy: -34.052 flat angles P-C4'-P energy: -29.265 tors. eta vs tors. theta energy: -53.023 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -608.047659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.047659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.425063 (E_RNA) where: Base-Base interactions energy: -433.356 where: short stacking energy: -168.948 Base-Backbone interact. energy: -0.001 local terms energy: -175.226698 where: bonds (distance) C4'-P energy: -29.137 bonds (distance) P-C4' energy: -35.724 flat angles C4'-P-C4' energy: -34.058 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -52.416 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -592.954658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.954658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.248886 (E_RNA) where: Base-Base interactions energy: -439.581 where: short stacking energy: -167.666 Base-Backbone interact. energy: -0.000 local terms energy: -153.667026 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -21.899 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -51.432 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -586.760868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.760868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.881885 (E_RNA) where: Base-Base interactions energy: -433.619 where: short stacking energy: -167.749 Base-Backbone interact. energy: -0.002 local terms energy: -153.261346 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -27.104 flat angles C4'-P-C4' energy: -26.880 flat angles P-C4'-P energy: -24.488 tors. eta vs tors. theta energy: -48.601 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -593.556740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.556740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.737879 (E_RNA) where: Base-Base interactions energy: -437.095 where: short stacking energy: -171.046 Base-Backbone interact. energy: -0.297 local terms energy: -156.345276 where: bonds (distance) C4'-P energy: -27.501 bonds (distance) P-C4' energy: -24.653 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -23.414 tors. eta vs tors. theta energy: -49.364 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -565.376495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.376495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.578999 (E_RNA) where: Base-Base interactions energy: -424.286 where: short stacking energy: -163.364 Base-Backbone interact. energy: -0.045 local terms energy: -141.247749 where: bonds (distance) C4'-P energy: -20.437 bonds (distance) P-C4' energy: -21.379 flat angles C4'-P-C4' energy: -30.039 flat angles P-C4'-P energy: -18.821 tors. eta vs tors. theta energy: -50.571 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -576.333302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.333302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.120110 (E_RNA) where: Base-Base interactions energy: -425.039 where: short stacking energy: -166.236 Base-Backbone interact. energy: -0.281 local terms energy: -151.799931 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -27.112 flat angles C4'-P-C4' energy: -27.256 flat angles P-C4'-P energy: -20.955 tors. eta vs tors. theta energy: -51.575 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -566.212245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.212245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.397009 (E_RNA) where: Base-Base interactions energy: -423.386 where: short stacking energy: -160.846 Base-Backbone interact. energy: -0.006 local terms energy: -143.004847 where: bonds (distance) C4'-P energy: -24.381 bonds (distance) P-C4' energy: -26.257 flat angles C4'-P-C4' energy: -23.710 flat angles P-C4'-P energy: -21.039 tors. eta vs tors. theta energy: -47.618 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -543.580060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.580060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.751346 (E_RNA) where: Base-Base interactions energy: -396.415 where: short stacking energy: -149.048 Base-Backbone interact. energy: -0.012 local terms energy: -148.323951 where: bonds (distance) C4'-P energy: -21.186 bonds (distance) P-C4' energy: -28.361 flat angles C4'-P-C4' energy: -29.125 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -47.290 Dist. restrs. and SS energy: 1.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -542.605999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.605999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.710811 (E_RNA) where: Base-Base interactions energy: -417.322 where: short stacking energy: -160.386 Base-Backbone interact. energy: -0.042 local terms energy: -125.346711 where: bonds (distance) C4'-P energy: -20.996 bonds (distance) P-C4' energy: -16.764 flat angles C4'-P-C4' energy: -22.909 flat angles P-C4'-P energy: -14.978 tors. eta vs tors. theta energy: -49.700 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -608.539004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.539004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.701759 (E_RNA) where: Base-Base interactions energy: -441.110 where: short stacking energy: -174.555 Base-Backbone interact. energy: 0.412 local terms energy: -168.004020 where: bonds (distance) C4'-P energy: -28.138 bonds (distance) P-C4' energy: -29.395 flat angles C4'-P-C4' energy: -32.751 flat angles P-C4'-P energy: -28.206 tors. eta vs tors. theta energy: -49.514 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -603.032625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.032625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.064713 (E_RNA) where: Base-Base interactions energy: -440.473 where: short stacking energy: -170.721 Base-Backbone interact. energy: -0.001 local terms energy: -162.590487 where: bonds (distance) C4'-P energy: -26.424 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -25.595 tors. eta vs tors. theta energy: -50.317 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -598.562892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.562892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.868750 (E_RNA) where: Base-Base interactions energy: -435.361 where: short stacking energy: -168.031 Base-Backbone interact. energy: -0.004 local terms energy: -164.489961 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -32.406 flat angles C4'-P-C4' energy: -32.718 flat angles P-C4'-P energy: -20.882 tors. eta vs tors. theta energy: -50.476 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.986 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -596.297804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.297804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.337728 (E_RNA) where: Base-Base interactions energy: -444.096 where: short stacking energy: -171.276 Base-Backbone interact. energy: -0.002 local terms energy: -152.239918 where: bonds (distance) C4'-P energy: -29.998 bonds (distance) P-C4' energy: -21.559 flat angles C4'-P-C4' energy: -27.390 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -49.987 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -586.566171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.566171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.692378 (E_RNA) where: Base-Base interactions energy: -435.462 where: short stacking energy: -172.361 Base-Backbone interact. energy: -0.575 local terms energy: -150.654925 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -22.796 flat angles C4'-P-C4' energy: -28.589 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -51.512 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -568.373563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.373563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.655256 (E_RNA) where: Base-Base interactions energy: -421.693 where: short stacking energy: -158.788 Base-Backbone interact. energy: -0.003 local terms energy: -146.958531 where: bonds (distance) C4'-P energy: -30.248 bonds (distance) P-C4' energy: -18.525 flat angles C4'-P-C4' energy: -29.385 flat angles P-C4'-P energy: -18.593 tors. eta vs tors. theta energy: -50.208 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -577.488451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.488451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.855773 (E_RNA) where: Base-Base interactions energy: -426.162 where: short stacking energy: -168.046 Base-Backbone interact. energy: -0.004 local terms energy: -152.613617 where: bonds (distance) C4'-P energy: -25.574 bonds (distance) P-C4' energy: -15.626 flat angles C4'-P-C4' energy: -34.213 flat angles P-C4'-P energy: -26.405 tors. eta vs tors. theta energy: -50.796 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.923 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -555.871427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.871427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.136644 (E_RNA) where: Base-Base interactions energy: -419.564 where: short stacking energy: -167.697 Base-Backbone interact. energy: -0.005 local terms energy: -137.842329 where: bonds (distance) C4'-P energy: -19.014 bonds (distance) P-C4' energy: -13.029 flat angles C4'-P-C4' energy: -33.714 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -50.624 Dist. restrs. and SS energy: 1.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -549.807490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.807490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.273514 (E_RNA) where: Base-Base interactions energy: -414.208 where: short stacking energy: -159.644 Base-Backbone interact. energy: -0.008 local terms energy: -136.056842 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -28.318 flat angles C4'-P-C4' energy: -23.371 flat angles P-C4'-P energy: -14.309 tors. eta vs tors. theta energy: -45.551 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -524.345162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.345162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.880610 (E_RNA) where: Base-Base interactions energy: -385.461 where: short stacking energy: -141.383 Base-Backbone interact. energy: 1.119 local terms energy: -140.538924 where: bonds (distance) C4'-P energy: -25.517 bonds (distance) P-C4' energy: -22.708 flat angles C4'-P-C4' energy: -30.563 flat angles P-C4'-P energy: -14.755 tors. eta vs tors. theta energy: -46.995 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -614.318776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.318776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.384375 (E_RNA) where: Base-Base interactions energy: -450.395 where: short stacking energy: -174.920 Base-Backbone interact. energy: 1.657 local terms energy: -166.657951 where: bonds (distance) C4'-P energy: -28.933 bonds (distance) P-C4' energy: -31.898 flat angles C4'-P-C4' energy: -31.361 flat angles P-C4'-P energy: -24.744 tors. eta vs tors. theta energy: -49.723 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.012 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -601.161110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.161110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.377593 (E_RNA) where: Base-Base interactions energy: -446.370 where: short stacking energy: -174.301 Base-Backbone interact. energy: -0.004 local terms energy: -155.003541 where: bonds (distance) C4'-P energy: -20.858 bonds (distance) P-C4' energy: -29.260 flat angles C4'-P-C4' energy: -31.880 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -49.580 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -597.359256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.359256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.450117 (E_RNA) where: Base-Base interactions energy: -440.728 where: short stacking energy: -171.988 Base-Backbone interact. energy: -0.001 local terms energy: -156.721465 where: bonds (distance) C4'-P energy: -25.020 bonds (distance) P-C4' energy: -30.879 flat angles C4'-P-C4' energy: -30.970 flat angles P-C4'-P energy: -21.232 tors. eta vs tors. theta energy: -48.619 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -592.187138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.187138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.593966 (E_RNA) where: Base-Base interactions energy: -433.439 where: short stacking energy: -169.691 Base-Backbone interact. energy: -0.212 local terms energy: -158.943231 where: bonds (distance) C4'-P energy: -31.128 bonds (distance) P-C4' energy: -24.861 flat angles C4'-P-C4' energy: -30.309 flat angles P-C4'-P energy: -21.196 tors. eta vs tors. theta energy: -51.450 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -584.948025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.948025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.337246 (E_RNA) where: Base-Base interactions energy: -424.208 where: short stacking energy: -163.322 Base-Backbone interact. energy: -0.004 local terms energy: -161.125142 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -30.689 flat angles C4'-P-C4' energy: -35.264 flat angles P-C4'-P energy: -20.274 tors. eta vs tors. theta energy: -49.060 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -571.503793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.503793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.708338 (E_RNA) where: Base-Base interactions energy: -426.326 where: short stacking energy: -164.088 Base-Backbone interact. energy: -0.013 local terms energy: -146.302746 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -26.886 flat angles C4'-P-C4' energy: -29.607 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -46.811 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.934 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -574.541065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.541065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.101821 (E_RNA) where: Base-Base interactions energy: -425.700 where: short stacking energy: -165.277 Base-Backbone interact. energy: -0.001 local terms energy: -149.400564 where: bonds (distance) C4'-P energy: -17.876 bonds (distance) P-C4' energy: -29.452 flat angles C4'-P-C4' energy: -29.540 flat angles P-C4'-P energy: -21.052 tors. eta vs tors. theta energy: -51.480 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -556.353164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.353164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.445734 (E_RNA) where: Base-Base interactions energy: -406.435 where: short stacking energy: -152.799 Base-Backbone interact. energy: -0.002 local terms energy: -150.008990 where: bonds (distance) C4'-P energy: -23.142 bonds (distance) P-C4' energy: -24.682 flat angles C4'-P-C4' energy: -29.121 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: -52.092 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -554.795487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.795487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.087994 (E_RNA) where: Base-Base interactions energy: -410.060 where: short stacking energy: -154.090 Base-Backbone interact. energy: -0.003 local terms energy: -145.025251 where: bonds (distance) C4'-P energy: -16.180 bonds (distance) P-C4' energy: -27.607 flat angles C4'-P-C4' energy: -27.844 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: -50.214 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -521.860227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.860227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.371884 (E_RNA) where: Base-Base interactions energy: -410.926 where: short stacking energy: -158.627 Base-Backbone interact. energy: -0.003 local terms energy: -111.443514 where: bonds (distance) C4'-P energy: -13.422 bonds (distance) P-C4' energy: -14.041 flat angles C4'-P-C4' energy: -27.065 flat angles P-C4'-P energy: -8.626 tors. eta vs tors. theta energy: -48.290 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -603.255467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.255467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.388798 (E_RNA) where: Base-Base interactions energy: -443.477 where: short stacking energy: -170.162 Base-Backbone interact. energy: -0.001 local terms energy: -159.911120 where: bonds (distance) C4'-P energy: -19.557 bonds (distance) P-C4' energy: -31.316 flat angles C4'-P-C4' energy: -33.713 flat angles P-C4'-P energy: -25.752 tors. eta vs tors. theta energy: -49.573 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -604.210573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.210573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.311560 (E_RNA) where: Base-Base interactions energy: -440.246 where: short stacking energy: -169.972 Base-Backbone interact. energy: -0.005 local terms energy: -164.060527 where: bonds (distance) C4'-P energy: -22.115 bonds (distance) P-C4' energy: -29.252 flat angles C4'-P-C4' energy: -36.784 flat angles P-C4'-P energy: -22.907 tors. eta vs tors. theta energy: -53.003 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -592.605410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.605410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.781338 (E_RNA) where: Base-Base interactions energy: -436.817 where: short stacking energy: -166.136 Base-Backbone interact. energy: -0.000 local terms energy: -155.964350 where: bonds (distance) C4'-P energy: -26.900 bonds (distance) P-C4' energy: -24.605 flat angles C4'-P-C4' energy: -29.925 flat angles P-C4'-P energy: -24.666 tors. eta vs tors. theta energy: -49.869 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -588.548847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.548847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.975609 (E_RNA) where: Base-Base interactions energy: -432.258 where: short stacking energy: -172.573 Base-Backbone interact. energy: -0.241 local terms energy: -156.475946 where: bonds (distance) C4'-P energy: -28.997 bonds (distance) P-C4' energy: -26.333 flat angles C4'-P-C4' energy: -32.586 flat angles P-C4'-P energy: -18.094 tors. eta vs tors. theta energy: -50.466 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -573.261622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.261622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.532542 (E_RNA) where: Base-Base interactions energy: -425.083 where: short stacking energy: -164.222 Base-Backbone interact. energy: -0.002 local terms energy: -148.698687 where: bonds (distance) C4'-P energy: -20.487 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -32.581 flat angles P-C4'-P energy: -20.283 tors. eta vs tors. theta energy: -48.357 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -593.357790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.357790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.400559 (E_RNA) where: Base-Base interactions energy: -427.233 where: short stacking energy: -164.599 Base-Backbone interact. energy: -0.001 local terms energy: -166.166156 where: bonds (distance) C4'-P energy: -24.349 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -36.335 flat angles P-C4'-P energy: -25.225 tors. eta vs tors. theta energy: -52.546 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -572.137199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.137199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.343085 (E_RNA) where: Base-Base interactions energy: -432.480 where: short stacking energy: -163.884 Base-Backbone interact. energy: -0.123 local terms energy: -139.740367 where: bonds (distance) C4'-P energy: -17.585 bonds (distance) P-C4' energy: -22.857 flat angles C4'-P-C4' energy: -26.294 flat angles P-C4'-P energy: -21.303 tors. eta vs tors. theta energy: -51.701 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -578.407051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.407051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.665347 (E_RNA) where: Base-Base interactions energy: -438.318 where: short stacking energy: -170.011 Base-Backbone interact. energy: -0.004 local terms energy: -140.343027 where: bonds (distance) C4'-P energy: -26.531 bonds (distance) P-C4' energy: -15.768 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -17.706 tors. eta vs tors. theta energy: -49.758 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -562.113340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.113340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.701049 (E_RNA) where: Base-Base interactions energy: -410.826 where: short stacking energy: -158.732 Base-Backbone interact. energy: -0.001 local terms energy: -151.874319 where: bonds (distance) C4'-P energy: -15.793 bonds (distance) P-C4' energy: -30.203 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -24.877 tors. eta vs tors. theta energy: -49.978 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -534.774305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.774305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.279313 (E_RNA) where: Base-Base interactions energy: -400.958 where: short stacking energy: -153.330 Base-Backbone interact. energy: -0.004 local terms energy: -134.317901 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -18.240 flat angles C4'-P-C4' energy: -29.084 flat angles P-C4'-P energy: -16.762 tors. eta vs tors. theta energy: -48.862 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -613.429772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.429772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.837179 (E_RNA) where: Base-Base interactions energy: -452.858 where: short stacking energy: -177.556 Base-Backbone interact. energy: -0.122 local terms energy: -160.857043 where: bonds (distance) C4'-P energy: -21.031 bonds (distance) P-C4' energy: -32.647 flat angles C4'-P-C4' energy: -31.911 flat angles P-C4'-P energy: -23.586 tors. eta vs tors. theta energy: -51.682 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -605.162995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.162995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.455748 (E_RNA) where: Base-Base interactions energy: -447.407 where: short stacking energy: -177.291 Base-Backbone interact. energy: -0.330 local terms energy: -157.718452 where: bonds (distance) C4'-P energy: -24.184 bonds (distance) P-C4' energy: -29.170 flat angles C4'-P-C4' energy: -28.816 flat angles P-C4'-P energy: -25.364 tors. eta vs tors. theta energy: -50.184 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -597.880630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.880630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.181958 (E_RNA) where: Base-Base interactions energy: -441.243 where: short stacking energy: -171.945 Base-Backbone interact. energy: -0.002 local terms energy: -156.949821 where: bonds (distance) C4'-P energy: -24.742 bonds (distance) P-C4' energy: -23.773 flat angles C4'-P-C4' energy: -33.953 flat angles P-C4'-P energy: -25.842 tors. eta vs tors. theta energy: -48.640 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -584.640328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.640328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.796567 (E_RNA) where: Base-Base interactions energy: -431.253 where: short stacking energy: -168.666 Base-Backbone interact. energy: -0.017 local terms energy: -154.192173 where: bonds (distance) C4'-P energy: -32.945 bonds (distance) P-C4' energy: -21.851 flat angles C4'-P-C4' energy: -30.839 flat angles P-C4'-P energy: -21.156 tors. eta vs tors. theta energy: -47.402 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.666 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -589.059557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.059557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.250447 (E_RNA) where: Base-Base interactions energy: -435.661 where: short stacking energy: -163.702 Base-Backbone interact. energy: 0.347 local terms energy: -153.935838 where: bonds (distance) C4'-P energy: -19.557 bonds (distance) P-C4' energy: -26.593 flat angles C4'-P-C4' energy: -34.320 flat angles P-C4'-P energy: -25.466 tors. eta vs tors. theta energy: -48.000 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -578.495811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.495811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.785846 (E_RNA) where: Base-Base interactions energy: -426.619 where: short stacking energy: -162.634 Base-Backbone interact. energy: -0.001 local terms energy: -152.166119 where: bonds (distance) C4'-P energy: -26.225 bonds (distance) P-C4' energy: -23.454 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -48.959 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -576.183269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.183269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.497546 (E_RNA) where: Base-Base interactions energy: -421.520 where: short stacking energy: -162.346 Base-Backbone interact. energy: -0.241 local terms energy: -154.903645 where: bonds (distance) C4'-P energy: -25.242 bonds (distance) P-C4' energy: -25.903 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -48.968 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -568.358550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.358550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.626704 (E_RNA) where: Base-Base interactions energy: -418.563 where: short stacking energy: -157.445 Base-Backbone interact. energy: 0.119 local terms energy: -150.183320 where: bonds (distance) C4'-P energy: -22.275 bonds (distance) P-C4' energy: -27.743 flat angles C4'-P-C4' energy: -29.543 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -49.786 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -572.836883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.836883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.284005 (E_RNA) where: Base-Base interactions energy: -431.793 where: short stacking energy: -167.193 Base-Backbone interact. energy: -0.461 local terms energy: -142.347620 where: bonds (distance) C4'-P energy: -26.635 bonds (distance) P-C4' energy: -17.805 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -18.428 tors. eta vs tors. theta energy: -47.857 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.317 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -546.518437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.518437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.356471 (E_RNA) where: Base-Base interactions energy: -411.581 where: short stacking energy: -156.197 Base-Backbone interact. energy: -0.239 local terms energy: -135.536547 where: bonds (distance) C4'-P energy: -24.340 bonds (distance) P-C4' energy: -15.566 flat angles C4'-P-C4' energy: -26.504 flat angles P-C4'-P energy: -20.350 tors. eta vs tors. theta energy: -48.776 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -606.573045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.573045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.737096 (E_RNA) where: Base-Base interactions energy: -440.104 where: short stacking energy: -174.659 Base-Backbone interact. energy: -0.000 local terms energy: -166.632495 where: bonds (distance) C4'-P energy: -29.499 bonds (distance) P-C4' energy: -30.901 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -24.559 tors. eta vs tors. theta energy: -51.406 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -601.764178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.764178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.088021 (E_RNA) where: Base-Base interactions energy: -446.031 where: short stacking energy: -171.057 Base-Backbone interact. energy: -0.123 local terms energy: -155.933740 where: bonds (distance) C4'-P energy: -25.716 bonds (distance) P-C4' energy: -23.296 flat angles C4'-P-C4' energy: -31.489 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -52.415 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -596.969814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.969814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.387247 (E_RNA) where: Base-Base interactions energy: -436.062 where: short stacking energy: -170.742 Base-Backbone interact. energy: -0.003 local terms energy: -161.322428 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -24.801 flat angles C4'-P-C4' energy: -31.949 flat angles P-C4'-P energy: -27.070 tors. eta vs tors. theta energy: -51.189 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -584.055617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.055617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.355550 (E_RNA) where: Base-Base interactions energy: -431.495 where: short stacking energy: -164.909 Base-Backbone interact. energy: -0.065 local terms energy: -152.795078 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -21.921 flat angles C4'-P-C4' energy: -32.662 flat angles P-C4'-P energy: -25.719 tors. eta vs tors. theta energy: -47.785 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -586.996648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.996648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.066094 (E_RNA) where: Base-Base interactions energy: -437.170 where: short stacking energy: -170.241 Base-Backbone interact. energy: -0.002 local terms energy: -149.894664 where: bonds (distance) C4'-P energy: -20.043 bonds (distance) P-C4' energy: -23.575 flat angles C4'-P-C4' energy: -34.171 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: -49.850 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -580.989090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.989090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.674422 (E_RNA) where: Base-Base interactions energy: -428.308 where: short stacking energy: -168.129 Base-Backbone interact. energy: -0.001 local terms energy: -153.364649 where: bonds (distance) C4'-P energy: -20.357 bonds (distance) P-C4' energy: -25.314 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -24.736 tors. eta vs tors. theta energy: -51.303 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -565.950840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.950840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.622688 (E_RNA) where: Base-Base interactions energy: -415.128 where: short stacking energy: -162.451 Base-Backbone interact. energy: -0.001 local terms energy: -151.493552 where: bonds (distance) C4'-P energy: -29.589 bonds (distance) P-C4' energy: -24.258 flat angles C4'-P-C4' energy: -28.458 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -47.037 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -578.640253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.640253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.907125 (E_RNA) where: Base-Base interactions energy: -419.844 where: short stacking energy: -163.453 Base-Backbone interact. energy: -0.004 local terms energy: -159.059397 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -31.236 flat angles C4'-P-C4' energy: -34.486 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -49.409 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -559.582130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.582130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.916286 (E_RNA) where: Base-Base interactions energy: -408.157 where: short stacking energy: -155.200 Base-Backbone interact. energy: -0.164 local terms energy: -151.595518 where: bonds (distance) C4'-P energy: -22.257 bonds (distance) P-C4' energy: -25.446 flat angles C4'-P-C4' energy: -30.784 flat angles P-C4'-P energy: -24.707 tors. eta vs tors. theta energy: -48.402 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -546.800940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.800940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.929248 (E_RNA) where: Base-Base interactions energy: -417.457 where: short stacking energy: -156.452 Base-Backbone interact. energy: -0.001 local terms energy: -129.781288 where: bonds (distance) C4'-P energy: -19.053 bonds (distance) P-C4' energy: -19.035 flat angles C4'-P-C4' energy: -25.945 flat angles P-C4'-P energy: -18.448 tors. eta vs tors. theta energy: -47.299 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -612.647992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.647992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.667034 (E_RNA) where: Base-Base interactions energy: -448.406 where: short stacking energy: -172.565 Base-Backbone interact. energy: -0.005 local terms energy: -164.256158 where: bonds (distance) C4'-P energy: -30.893 bonds (distance) P-C4' energy: -27.562 flat angles C4'-P-C4' energy: -34.547 flat angles P-C4'-P energy: -19.819 tors. eta vs tors. theta energy: -51.435 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -604.760567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.760567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.208224 (E_RNA) where: Base-Base interactions energy: -443.412 where: short stacking energy: -174.786 Base-Backbone interact. energy: -0.000 local terms energy: -161.795723 where: bonds (distance) C4'-P energy: -26.276 bonds (distance) P-C4' energy: -25.818 flat angles C4'-P-C4' energy: -32.442 flat angles P-C4'-P energy: -26.041 tors. eta vs tors. theta energy: -51.219 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -594.456310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.456310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.801001 (E_RNA) where: Base-Base interactions energy: -427.403 where: short stacking energy: -169.795 Base-Backbone interact. energy: -0.001 local terms energy: -168.541935 where: bonds (distance) C4'-P energy: -32.731 bonds (distance) P-C4' energy: -28.143 flat angles C4'-P-C4' energy: -32.442 flat angles P-C4'-P energy: -24.815 tors. eta vs tors. theta energy: -50.412 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.145 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -592.620002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.620002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.941768 (E_RNA) where: Base-Base interactions energy: -434.761 where: short stacking energy: -167.348 Base-Backbone interact. energy: -0.487 local terms energy: -158.026253 where: bonds (distance) C4'-P energy: -24.122 bonds (distance) P-C4' energy: -28.347 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -26.995 tors. eta vs tors. theta energy: -47.377 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -601.796093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.796093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.933275 (E_RNA) where: Base-Base interactions energy: -435.840 where: short stacking energy: -168.536 Base-Backbone interact. energy: -0.592 local terms energy: -165.501242 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -28.209 flat angles C4'-P-C4' energy: -34.213 flat angles P-C4'-P energy: -26.707 tors. eta vs tors. theta energy: -50.190 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -582.692696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.692696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.880473 (E_RNA) where: Base-Base interactions energy: -432.960 where: short stacking energy: -164.747 Base-Backbone interact. energy: -0.284 local terms energy: -149.828203 where: bonds (distance) C4'-P energy: -24.936 bonds (distance) P-C4' energy: -20.069 flat angles C4'-P-C4' energy: -32.240 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -50.984 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -565.489124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.489124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.054780 (E_RNA) where: Base-Base interactions energy: -417.830 where: short stacking energy: -159.290 Base-Backbone interact. energy: -0.001 local terms energy: -148.223959 where: bonds (distance) C4'-P energy: -25.267 bonds (distance) P-C4' energy: -25.023 flat angles C4'-P-C4' energy: -28.275 flat angles P-C4'-P energy: -21.853 tors. eta vs tors. theta energy: -47.807 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -566.434516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.434516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.617198 (E_RNA) where: Base-Base interactions energy: -422.754 where: short stacking energy: -164.141 Base-Backbone interact. energy: -0.005 local terms energy: -143.858174 where: bonds (distance) C4'-P energy: -20.297 bonds (distance) P-C4' energy: -25.693 flat angles C4'-P-C4' energy: -28.370 flat angles P-C4'-P energy: -19.276 tors. eta vs tors. theta energy: -50.221 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -552.744917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.744917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.321563 (E_RNA) where: Base-Base interactions energy: -416.419 where: short stacking energy: -158.925 Base-Backbone interact. energy: -0.007 local terms energy: -137.200870 where: bonds (distance) C4'-P energy: -16.856 bonds (distance) P-C4' energy: -23.366 flat angles C4'-P-C4' energy: -28.704 flat angles P-C4'-P energy: -20.770 tors. eta vs tors. theta energy: -47.505 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -555.030565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.030565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.725572 (E_RNA) where: Base-Base interactions energy: -404.877 where: short stacking energy: -158.096 Base-Backbone interact. energy: -0.001 local terms energy: -150.848396 where: bonds (distance) C4'-P energy: -25.741 bonds (distance) P-C4' energy: -27.455 flat angles C4'-P-C4' energy: -27.496 flat angles P-C4'-P energy: -21.639 tors. eta vs tors. theta energy: -48.518 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -609.878552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.878552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.998275 (E_RNA) where: Base-Base interactions energy: -438.700 where: short stacking energy: -172.440 Base-Backbone interact. energy: -0.001 local terms energy: -171.297857 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -33.323 flat angles C4'-P-C4' energy: -37.166 flat angles P-C4'-P energy: -23.281 tors. eta vs tors. theta energy: -52.792 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -598.410775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.410775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.646309 (E_RNA) where: Base-Base interactions energy: -437.977 where: short stacking energy: -168.733 Base-Backbone interact. energy: -0.001 local terms energy: -160.668028 where: bonds (distance) C4'-P energy: -30.960 bonds (distance) P-C4' energy: -26.598 flat angles C4'-P-C4' energy: -31.967 flat angles P-C4'-P energy: -21.950 tors. eta vs tors. theta energy: -49.192 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -590.094918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.094918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.395532 (E_RNA) where: Base-Base interactions energy: -431.318 where: short stacking energy: -169.865 Base-Backbone interact. energy: -0.306 local terms energy: -160.654107 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -32.472 flat angles C4'-P-C4' energy: -30.868 flat angles P-C4'-P energy: -19.418 tors. eta vs tors. theta energy: -51.330 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.882 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -593.200063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.200063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.432944 (E_RNA) where: Base-Base interactions energy: -440.064 where: short stacking energy: -171.484 Base-Backbone interact. energy: -0.001 local terms energy: -153.485060 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -22.199 flat angles C4'-P-C4' energy: -32.328 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -50.071 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -579.210252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.210252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.335082 (E_RNA) where: Base-Base interactions energy: -417.029 where: short stacking energy: -158.920 Base-Backbone interact. energy: -0.706 local terms energy: -161.599602 where: bonds (distance) C4'-P energy: -29.443 bonds (distance) P-C4' energy: -27.953 flat angles C4'-P-C4' energy: -30.684 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: -51.391 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -577.673089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.673089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.000167 (E_RNA) where: Base-Base interactions energy: -424.154 where: short stacking energy: -163.568 Base-Backbone interact. energy: -0.002 local terms energy: -153.844436 where: bonds (distance) C4'-P energy: -26.428 bonds (distance) P-C4' energy: -23.213 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -23.056 tors. eta vs tors. theta energy: -52.164 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -563.999090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.999090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.531067 (E_RNA) where: Base-Base interactions energy: -417.580 where: short stacking energy: -158.986 Base-Backbone interact. energy: -0.007 local terms energy: -146.944337 where: bonds (distance) C4'-P energy: -25.144 bonds (distance) P-C4' energy: -26.662 flat angles C4'-P-C4' energy: -26.455 flat angles P-C4'-P energy: -21.279 tors. eta vs tors. theta energy: -47.405 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -564.140694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.140694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.663952 (E_RNA) where: Base-Base interactions energy: -419.636 where: short stacking energy: -157.201 Base-Backbone interact. energy: -0.334 local terms energy: -144.693851 where: bonds (distance) C4'-P energy: -27.792 bonds (distance) P-C4' energy: -17.012 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -21.668 tors. eta vs tors. theta energy: -47.458 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -545.413491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.413491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.625546 (E_RNA) where: Base-Base interactions energy: -402.144 where: short stacking energy: -154.241 Base-Backbone interact. energy: -0.006 local terms energy: -144.893541 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -19.949 flat angles C4'-P-C4' energy: -29.937 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -47.802 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.418 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -546.620581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.620581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.101686 (E_RNA) where: Base-Base interactions energy: -408.251 where: short stacking energy: -156.037 Base-Backbone interact. energy: -0.002 local terms energy: -138.848808 where: bonds (distance) C4'-P energy: -16.469 bonds (distance) P-C4' energy: -22.755 flat angles C4'-P-C4' energy: -30.058 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: -47.362 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -609.367424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.367424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.895220 (E_RNA) where: Base-Base interactions energy: -439.738 where: short stacking energy: -168.872 Base-Backbone interact. energy: -0.001 local terms energy: -170.155347 where: bonds (distance) C4'-P energy: -29.740 bonds (distance) P-C4' energy: -32.914 flat angles C4'-P-C4' energy: -34.272 flat angles P-C4'-P energy: -24.641 tors. eta vs tors. theta energy: -48.587 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -598.514287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.514287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.679372 (E_RNA) where: Base-Base interactions energy: -436.325 where: short stacking energy: -167.902 Base-Backbone interact. energy: -0.000 local terms energy: -162.353695 where: bonds (distance) C4'-P energy: -23.512 bonds (distance) P-C4' energy: -28.467 flat angles C4'-P-C4' energy: -33.127 flat angles P-C4'-P energy: -26.066 tors. eta vs tors. theta energy: -51.181 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -589.779956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.779956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.971629 (E_RNA) where: Base-Base interactions energy: -435.801 where: short stacking energy: -166.504 Base-Backbone interact. energy: -0.290 local terms energy: -158.330507 where: bonds (distance) C4'-P energy: -28.061 bonds (distance) P-C4' energy: -28.450 flat angles C4'-P-C4' energy: -29.427 flat angles P-C4'-P energy: -22.932 tors. eta vs tors. theta energy: -49.461 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.450 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -586.935909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.935909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.171281 (E_RNA) where: Base-Base interactions energy: -429.096 where: short stacking energy: -163.919 Base-Backbone interact. energy: -0.001 local terms energy: -158.211782 where: bonds (distance) C4'-P energy: -24.096 bonds (distance) P-C4' energy: -27.429 flat angles C4'-P-C4' energy: -33.989 flat angles P-C4'-P energy: -23.626 tors. eta vs tors. theta energy: -49.073 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -593.564319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.564319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.712657 (E_RNA) where: Base-Base interactions energy: -441.315 where: short stacking energy: -174.201 Base-Backbone interact. energy: -0.001 local terms energy: -152.810220 where: bonds (distance) C4'-P energy: -23.062 bonds (distance) P-C4' energy: -21.897 flat angles C4'-P-C4' energy: -32.838 flat angles P-C4'-P energy: -23.851 tors. eta vs tors. theta energy: -51.162 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -568.641218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.641218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.249653 (E_RNA) where: Base-Base interactions energy: -427.712 where: short stacking energy: -168.242 Base-Backbone interact. energy: -0.001 local terms energy: -141.536668 where: bonds (distance) C4'-P energy: -14.245 bonds (distance) P-C4' energy: -24.465 flat angles C4'-P-C4' energy: -31.897 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -47.412 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -576.903757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.903757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.302316 (E_RNA) where: Base-Base interactions energy: -420.617 where: short stacking energy: -153.706 Base-Backbone interact. energy: -0.000 local terms energy: -156.685128 where: bonds (distance) C4'-P energy: -28.843 bonds (distance) P-C4' energy: -27.365 flat angles C4'-P-C4' energy: -28.010 flat angles P-C4'-P energy: -25.326 tors. eta vs tors. theta energy: -47.142 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -560.261213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.261213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.467866 (E_RNA) where: Base-Base interactions energy: -421.072 where: short stacking energy: -161.827 Base-Backbone interact. energy: -0.001 local terms energy: -139.395099 where: bonds (distance) C4'-P energy: -25.650 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -20.635 flat angles P-C4'-P energy: -21.006 tors. eta vs tors. theta energy: -47.286 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -554.089578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.089578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.436059 (E_RNA) where: Base-Base interactions energy: -401.371 where: short stacking energy: -154.925 Base-Backbone interact. energy: 0.589 local terms energy: -153.654339 where: bonds (distance) C4'-P energy: -24.907 bonds (distance) P-C4' energy: -29.885 flat angles C4'-P-C4' energy: -27.725 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -50.048 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -547.812006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.812006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.097120 (E_RNA) where: Base-Base interactions energy: -407.178 where: short stacking energy: -156.543 Base-Backbone interact. energy: -0.130 local terms energy: -141.789090 where: bonds (distance) C4'-P energy: -18.954 bonds (distance) P-C4' energy: -21.722 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -50.200 Dist. restrs. and SS energy: 1.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -607.005248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.005248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.070990 (E_RNA) where: Base-Base interactions energy: -445.521 where: short stacking energy: -172.341 Base-Backbone interact. energy: -0.002 local terms energy: -161.548479 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -27.362 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -26.909 tors. eta vs tors. theta energy: -49.673 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -597.933603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.933603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.130576 (E_RNA) where: Base-Base interactions energy: -434.829 where: short stacking energy: -164.950 Base-Backbone interact. energy: -0.002 local terms energy: -163.299258 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -33.056 flat angles C4'-P-C4' energy: -29.010 flat angles P-C4'-P energy: -25.270 tors. eta vs tors. theta energy: -48.246 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -596.216150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.216150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.410654 (E_RNA) where: Base-Base interactions energy: -431.646 where: short stacking energy: -163.342 Base-Backbone interact. energy: 0.061 local terms energy: -165.615911 where: bonds (distance) C4'-P energy: -25.300 bonds (distance) P-C4' energy: -26.799 flat angles C4'-P-C4' energy: -34.497 flat angles P-C4'-P energy: -26.369 tors. eta vs tors. theta energy: -52.651 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.790 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -590.772282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.772282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.045422 (E_RNA) where: Base-Base interactions energy: -424.887 where: short stacking energy: -166.220 Base-Backbone interact. energy: -0.189 local terms energy: -168.227321 where: bonds (distance) C4'-P energy: -32.387 bonds (distance) P-C4' energy: -28.308 flat angles C4'-P-C4' energy: -31.668 flat angles P-C4'-P energy: -25.921 tors. eta vs tors. theta energy: -49.944 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.257 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -575.780593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.780593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.998840 (E_RNA) where: Base-Base interactions energy: -428.665 where: short stacking energy: -162.341 Base-Backbone interact. energy: -0.197 local terms energy: -147.137252 where: bonds (distance) C4'-P energy: -28.060 bonds (distance) P-C4' energy: -26.345 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -15.858 tors. eta vs tors. theta energy: -47.488 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -583.327693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.327693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.840303 (E_RNA) where: Base-Base interactions energy: -436.777 where: short stacking energy: -165.231 Base-Backbone interact. energy: -0.004 local terms energy: -147.059303 where: bonds (distance) C4'-P energy: -27.029 bonds (distance) P-C4' energy: -18.078 flat angles C4'-P-C4' energy: -30.038 flat angles P-C4'-P energy: -22.595 tors. eta vs tors. theta energy: -49.320 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -574.498794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.498794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.871928 (E_RNA) where: Base-Base interactions energy: -425.746 where: short stacking energy: -168.866 Base-Backbone interact. energy: -0.046 local terms energy: -149.079792 where: bonds (distance) C4'-P energy: -16.678 bonds (distance) P-C4' energy: -26.772 flat angles C4'-P-C4' energy: -32.857 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -50.302 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -547.268695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.268695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.411764 (E_RNA) where: Base-Base interactions energy: -399.279 where: short stacking energy: -154.594 Base-Backbone interact. energy: -0.001 local terms energy: -151.370956 where: bonds (distance) C4'-P energy: -21.284 bonds (distance) P-C4' energy: -30.651 flat angles C4'-P-C4' energy: -31.346 flat angles P-C4'-P energy: -20.524 tors. eta vs tors. theta energy: -47.567 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.239 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -555.737115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.737115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.288260 (E_RNA) where: Base-Base interactions energy: -426.928 where: short stacking energy: -168.610 Base-Backbone interact. energy: -0.001 local terms energy: -129.359867 where: bonds (distance) C4'-P energy: -8.818 bonds (distance) P-C4' energy: -23.658 flat angles C4'-P-C4' energy: -27.538 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -48.203 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -560.333026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.333026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.558415 (E_RNA) where: Base-Base interactions energy: -407.548 where: short stacking energy: -157.054 Base-Backbone interact. energy: -0.000 local terms energy: -153.009758 where: bonds (distance) C4'-P energy: -16.783 bonds (distance) P-C4' energy: -28.631 flat angles C4'-P-C4' energy: -34.510 flat angles P-C4'-P energy: -23.098 tors. eta vs tors. theta energy: -49.987 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -606.756057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.756057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.880057 (E_RNA) where: Base-Base interactions energy: -445.662 where: short stacking energy: -171.048 Base-Backbone interact. energy: -0.093 local terms energy: -161.125346 where: bonds (distance) C4'-P energy: -25.144 bonds (distance) P-C4' energy: -26.322 flat angles C4'-P-C4' energy: -32.159 flat angles P-C4'-P energy: -26.614 tors. eta vs tors. theta energy: -50.886 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -594.337636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.337636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.359753 (E_RNA) where: Base-Base interactions energy: -439.748 where: short stacking energy: -170.687 Base-Backbone interact. energy: -0.123 local terms energy: -154.488299 where: bonds (distance) C4'-P energy: -21.071 bonds (distance) P-C4' energy: -25.217 flat angles C4'-P-C4' energy: -32.946 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -51.847 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -593.805348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.805348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.987796 (E_RNA) where: Base-Base interactions energy: -440.201 where: short stacking energy: -167.895 Base-Backbone interact. energy: -0.000 local terms energy: -157.551711 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -26.826 flat angles C4'-P-C4' energy: -31.918 flat angles P-C4'-P energy: -25.630 tors. eta vs tors. theta energy: -49.919 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.765 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -585.707345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.707345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.114868 (E_RNA) where: Base-Base interactions energy: -426.729 where: short stacking energy: -164.953 Base-Backbone interact. energy: -0.124 local terms energy: -159.262560 where: bonds (distance) C4'-P energy: -28.020 bonds (distance) P-C4' energy: -29.699 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -21.707 tors. eta vs tors. theta energy: -47.584 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -585.498413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.498413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.078984 (E_RNA) where: Base-Base interactions energy: -424.030 where: short stacking energy: -165.053 Base-Backbone interact. energy: -0.001 local terms energy: -162.281671 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -29.304 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -24.172 tors. eta vs tors. theta energy: -50.493 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -584.368397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.368397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.615075 (E_RNA) where: Base-Base interactions energy: -431.698 where: short stacking energy: -165.784 Base-Backbone interact. energy: -0.157 local terms energy: -152.760470 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -28.104 flat angles C4'-P-C4' energy: -29.678 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -49.684 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -568.668104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.668104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.759056 (E_RNA) where: Base-Base interactions energy: -420.203 where: short stacking energy: -161.360 Base-Backbone interact. energy: -0.029 local terms energy: -148.527730 where: bonds (distance) C4'-P energy: -21.638 bonds (distance) P-C4' energy: -24.212 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -49.324 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -553.948298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.948298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.173782 (E_RNA) where: Base-Base interactions energy: -417.246 where: short stacking energy: -158.532 Base-Backbone interact. energy: -0.003 local terms energy: -136.924623 where: bonds (distance) C4'-P energy: -21.921 bonds (distance) P-C4' energy: -24.409 flat angles C4'-P-C4' energy: -27.203 flat angles P-C4'-P energy: -15.964 tors. eta vs tors. theta energy: -47.428 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -545.362136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.362136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.028037 (E_RNA) where: Base-Base interactions energy: -402.227 where: short stacking energy: -154.780 Base-Backbone interact. energy: -0.005 local terms energy: -144.732928 where: bonds (distance) C4'-P energy: -28.248 bonds (distance) P-C4' energy: -23.994 flat angles C4'-P-C4' energy: -28.761 flat angles P-C4'-P energy: -17.053 tors. eta vs tors. theta energy: -46.677 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.937 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -549.801498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.801498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.543508 (E_RNA) where: Base-Base interactions energy: -404.959 where: short stacking energy: -151.796 Base-Backbone interact. energy: -0.294 local terms energy: -145.290257 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -27.157 flat angles C4'-P-C4' energy: -27.250 flat angles P-C4'-P energy: -18.545 tors. eta vs tors. theta energy: -47.507 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -604.050380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.050380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.150866 (E_RNA) where: Base-Base interactions energy: -446.048 where: short stacking energy: -168.703 Base-Backbone interact. energy: -0.000 local terms energy: -158.102477 where: bonds (distance) C4'-P energy: -29.168 bonds (distance) P-C4' energy: -25.764 flat angles C4'-P-C4' energy: -31.365 flat angles P-C4'-P energy: -24.665 tors. eta vs tors. theta energy: -47.139 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -598.281325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.281325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.611381 (E_RNA) where: Base-Base interactions energy: -428.375 where: short stacking energy: -159.985 Base-Backbone interact. energy: -0.041 local terms energy: -170.195508 where: bonds (distance) C4'-P energy: -29.461 bonds (distance) P-C4' energy: -32.629 flat angles C4'-P-C4' energy: -32.603 flat angles P-C4'-P energy: -24.127 tors. eta vs tors. theta energy: -51.375 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -582.528927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.528927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.972702 (E_RNA) where: Base-Base interactions energy: -434.231 where: short stacking energy: -170.336 Base-Backbone interact. energy: -0.005 local terms energy: -148.736913 where: bonds (distance) C4'-P energy: -26.600 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -26.708 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -48.715 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -594.909172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.909172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.162030 (E_RNA) where: Base-Base interactions energy: -440.930 where: short stacking energy: -166.459 Base-Backbone interact. energy: -0.124 local terms energy: -154.659440 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -21.501 flat angles C4'-P-C4' energy: -34.777 flat angles P-C4'-P energy: -25.206 tors. eta vs tors. theta energy: -50.380 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.551 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -584.481308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.481308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.739814 (E_RNA) where: Base-Base interactions energy: -425.787 where: short stacking energy: -164.904 Base-Backbone interact. energy: -0.001 local terms energy: -159.214142 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -24.702 flat angles C4'-P-C4' energy: -32.229 flat angles P-C4'-P energy: -25.803 tors. eta vs tors. theta energy: -51.508 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -583.146981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.146981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.447673 (E_RNA) where: Base-Base interactions energy: -437.014 where: short stacking energy: -167.220 Base-Backbone interact. energy: -0.240 local terms energy: -146.194067 where: bonds (distance) C4'-P energy: -22.345 bonds (distance) P-C4' energy: -22.781 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -21.855 tors. eta vs tors. theta energy: -48.499 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -574.284640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.284640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.661411 (E_RNA) where: Base-Base interactions energy: -422.568 where: short stacking energy: -161.882 Base-Backbone interact. energy: -0.002 local terms energy: -153.846648 where: bonds (distance) C4'-P energy: -23.642 bonds (distance) P-C4' energy: -22.653 flat angles C4'-P-C4' energy: -32.744 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -50.840 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.756 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -574.594391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.594391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.871143 (E_RNA) where: Base-Base interactions energy: -426.558 where: short stacking energy: -163.223 Base-Backbone interact. energy: -0.002 local terms energy: -148.311164 where: bonds (distance) C4'-P energy: -20.758 bonds (distance) P-C4' energy: -29.726 flat angles C4'-P-C4' energy: -28.423 flat angles P-C4'-P energy: -20.192 tors. eta vs tors. theta energy: -49.212 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -558.412716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.412716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.913489 (E_RNA) where: Base-Base interactions energy: -413.523 where: short stacking energy: -165.750 Base-Backbone interact. energy: -0.005 local terms energy: -145.385030 where: bonds (distance) C4'-P energy: -17.604 bonds (distance) P-C4' energy: -26.773 flat angles C4'-P-C4' energy: -32.247 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -48.559 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -540.884895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.884895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.520564 (E_RNA) where: Base-Base interactions energy: -408.929 where: short stacking energy: -154.167 Base-Backbone interact. energy: -0.001 local terms energy: -132.590872 where: bonds (distance) C4'-P energy: -15.537 bonds (distance) P-C4' energy: -23.797 flat angles C4'-P-C4' energy: -22.224 flat angles P-C4'-P energy: -24.310 tors. eta vs tors. theta energy: -46.722 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -608.350974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.350974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.553443 (E_RNA) where: Base-Base interactions energy: -448.139 where: short stacking energy: -177.920 Base-Backbone interact. energy: -0.001 local terms energy: -160.604987 where: bonds (distance) C4'-P energy: -27.697 bonds (distance) P-C4' energy: -27.742 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -27.332 tors. eta vs tors. theta energy: -46.447 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -601.953735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.953735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.021369 (E_RNA) where: Base-Base interactions energy: -435.748 where: short stacking energy: -165.509 Base-Backbone interact. energy: -0.003 local terms energy: -166.269827 where: bonds (distance) C4'-P energy: -29.175 bonds (distance) P-C4' energy: -26.969 flat angles C4'-P-C4' energy: -30.880 flat angles P-C4'-P energy: -27.609 tors. eta vs tors. theta energy: -51.637 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -575.994508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.994508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.270993 (E_RNA) where: Base-Base interactions energy: -426.978 where: short stacking energy: -162.868 Base-Backbone interact. energy: -0.596 local terms energy: -148.696622 where: bonds (distance) C4'-P energy: -30.924 bonds (distance) P-C4' energy: -23.907 flat angles C4'-P-C4' energy: -29.247 flat angles P-C4'-P energy: -22.697 tors. eta vs tors. theta energy: -41.922 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -588.094004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.094004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.134542 (E_RNA) where: Base-Base interactions energy: -435.389 where: short stacking energy: -167.350 Base-Backbone interact. energy: -0.001 local terms energy: -152.908035 where: bonds (distance) C4'-P energy: -16.735 bonds (distance) P-C4' energy: -27.302 flat angles C4'-P-C4' energy: -29.692 flat angles P-C4'-P energy: -29.149 tors. eta vs tors. theta energy: -50.030 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -587.249792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.249792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.422048 (E_RNA) where: Base-Base interactions energy: -438.279 where: short stacking energy: -166.795 Base-Backbone interact. energy: -0.004 local terms energy: -149.139502 where: bonds (distance) C4'-P energy: -20.106 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -32.200 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: -50.099 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -586.644238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.644238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.710677 (E_RNA) where: Base-Base interactions energy: -423.748 where: short stacking energy: -160.157 Base-Backbone interact. energy: -0.001 local terms energy: -164.514946 where: bonds (distance) C4'-P energy: -27.335 bonds (distance) P-C4' energy: -31.080 flat angles C4'-P-C4' energy: -32.327 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -50.529 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.553 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -574.812504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.812504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.303010 (E_RNA) where: Base-Base interactions energy: -425.051 where: short stacking energy: -165.686 Base-Backbone interact. energy: 0.532 local terms energy: -150.784174 where: bonds (distance) C4'-P energy: -17.096 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -30.916 flat angles P-C4'-P energy: -22.914 tors. eta vs tors. theta energy: -51.143 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -556.521417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.521417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.813654 (E_RNA) where: Base-Base interactions energy: -408.556 where: short stacking energy: -163.584 Base-Backbone interact. energy: 0.777 local terms energy: -149.034396 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -22.947 flat angles C4'-P-C4' energy: -30.793 flat angles P-C4'-P energy: -22.513 tors. eta vs tors. theta energy: -49.201 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -563.347292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.347292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.728332 (E_RNA) where: Base-Base interactions energy: -422.460 where: short stacking energy: -161.664 Base-Backbone interact. energy: -0.001 local terms energy: -141.266974 where: bonds (distance) C4'-P energy: -21.863 bonds (distance) P-C4' energy: -23.393 flat angles C4'-P-C4' energy: -28.321 flat angles P-C4'-P energy: -20.370 tors. eta vs tors. theta energy: -47.320 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -541.564688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.564688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.027895 (E_RNA) where: Base-Base interactions energy: -412.103 where: short stacking energy: -157.499 Base-Backbone interact. energy: -0.002 local terms energy: -130.211032 where: bonds (distance) C4'-P energy: -16.835 bonds (distance) P-C4' energy: -21.765 flat angles C4'-P-C4' energy: -25.083 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: -45.945 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -617.118181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.118181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.169753 (E_RNA) where: Base-Base interactions energy: -452.497 where: short stacking energy: -175.428 Base-Backbone interact. energy: -0.001 local terms energy: -164.672452 where: bonds (distance) C4'-P energy: -27.006 bonds (distance) P-C4' energy: -29.877 flat angles C4'-P-C4' energy: -30.295 flat angles P-C4'-P energy: -25.651 tors. eta vs tors. theta energy: -51.844 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -596.537741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.537741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.697622 (E_RNA) where: Base-Base interactions energy: -436.320 where: short stacking energy: -167.405 Base-Backbone interact. energy: -0.243 local terms energy: -160.135115 where: bonds (distance) C4'-P energy: -27.730 bonds (distance) P-C4' energy: -27.067 flat angles C4'-P-C4' energy: -32.989 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -50.342 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -583.833622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.833622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.554118 (E_RNA) where: Base-Base interactions energy: -434.379 where: short stacking energy: -170.917 Base-Backbone interact. energy: -0.240 local terms energy: -149.934319 where: bonds (distance) C4'-P energy: -22.188 bonds (distance) P-C4' energy: -21.988 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -26.520 tors. eta vs tors. theta energy: -47.427 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -580.770721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.770721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.944219 (E_RNA) where: Base-Base interactions energy: -422.236 where: short stacking energy: -160.805 Base-Backbone interact. energy: -0.002 local terms energy: -158.706078 where: bonds (distance) C4'-P energy: -23.088 bonds (distance) P-C4' energy: -32.213 flat angles C4'-P-C4' energy: -32.092 flat angles P-C4'-P energy: -24.485 tors. eta vs tors. theta energy: -46.828 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -582.971191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.971191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.097628 (E_RNA) where: Base-Base interactions energy: -418.143 where: short stacking energy: -164.262 Base-Backbone interact. energy: -0.123 local terms energy: -165.411524 where: bonds (distance) C4'-P energy: -31.655 bonds (distance) P-C4' energy: -30.245 flat angles C4'-P-C4' energy: -32.254 flat angles P-C4'-P energy: -18.859 tors. eta vs tors. theta energy: -52.398 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.580 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -585.826663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.826663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.160259 (E_RNA) where: Base-Base interactions energy: -423.708 where: short stacking energy: -160.471 Base-Backbone interact. energy: -0.009 local terms energy: -162.443410 where: bonds (distance) C4'-P energy: -26.908 bonds (distance) P-C4' energy: -30.554 flat angles C4'-P-C4' energy: -32.006 flat angles P-C4'-P energy: -23.120 tors. eta vs tors. theta energy: -49.854 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -572.866986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.866986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.006863 (E_RNA) where: Base-Base interactions energy: -433.658 where: short stacking energy: -165.354 Base-Backbone interact. energy: -0.004 local terms energy: -139.344288 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -16.587 flat angles C4'-P-C4' energy: -27.856 flat angles P-C4'-P energy: -22.034 tors. eta vs tors. theta energy: -49.121 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -556.705320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.705320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.058111 (E_RNA) where: Base-Base interactions energy: -423.259 where: short stacking energy: -167.754 Base-Backbone interact. energy: -0.014 local terms energy: -133.784622 where: bonds (distance) C4'-P energy: -20.282 bonds (distance) P-C4' energy: -19.060 flat angles C4'-P-C4' energy: -28.427 flat angles P-C4'-P energy: -19.766 tors. eta vs tors. theta energy: -46.249 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -538.209491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.209491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.296089 (E_RNA) where: Base-Base interactions energy: -390.917 where: short stacking energy: -151.490 Base-Backbone interact. energy: -0.003 local terms energy: -148.376149 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -29.256 flat angles C4'-P-C4' energy: -23.318 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: -47.115 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -539.065159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.065159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.439394 (E_RNA) where: Base-Base interactions energy: -395.476 where: short stacking energy: -151.533 Base-Backbone interact. energy: -0.002 local terms energy: -143.961358 where: bonds (distance) C4'-P energy: -18.717 bonds (distance) P-C4' energy: -31.165 flat angles C4'-P-C4' energy: -27.829 flat angles P-C4'-P energy: -19.581 tors. eta vs tors. theta energy: -46.670 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -611.217480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.217480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.334067 (E_RNA) where: Base-Base interactions energy: -442.272 where: short stacking energy: -170.894 Base-Backbone interact. energy: -0.000 local terms energy: -169.061984 where: bonds (distance) C4'-P energy: -22.348 bonds (distance) P-C4' energy: -35.329 flat angles C4'-P-C4' energy: -34.241 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -52.264 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -593.946473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.946473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.106125 (E_RNA) where: Base-Base interactions energy: -435.980 where: short stacking energy: -166.240 Base-Backbone interact. energy: -0.003 local terms energy: -158.201613 where: bonds (distance) C4'-P energy: -30.330 bonds (distance) P-C4' energy: -28.879 flat angles C4'-P-C4' energy: -24.778 flat angles P-C4'-P energy: -22.009 tors. eta vs tors. theta energy: -52.206 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -584.534650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.534650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.820169 (E_RNA) where: Base-Base interactions energy: -429.058 where: short stacking energy: -164.785 Base-Backbone interact. energy: -0.001 local terms energy: -156.112856 where: bonds (distance) C4'-P energy: -25.196 bonds (distance) P-C4' energy: -28.666 flat angles C4'-P-C4' energy: -30.364 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -48.100 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -581.192257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.192257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.514027 (E_RNA) where: Base-Base interactions energy: -424.447 where: short stacking energy: -165.472 Base-Backbone interact. energy: -0.003 local terms energy: -157.257143 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -27.348 flat angles C4'-P-C4' energy: -34.140 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -49.245 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -574.001936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.001936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.303275 (E_RNA) where: Base-Base interactions energy: -435.138 where: short stacking energy: -164.247 Base-Backbone interact. energy: -0.004 local terms energy: -139.161214 where: bonds (distance) C4'-P energy: -18.403 bonds (distance) P-C4' energy: -19.789 flat angles C4'-P-C4' energy: -26.077 flat angles P-C4'-P energy: -26.119 tors. eta vs tors. theta energy: -48.774 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -583.170095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.170095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.978443 (E_RNA) where: Base-Base interactions energy: -431.386 where: short stacking energy: -170.219 Base-Backbone interact. energy: -0.003 local terms energy: -152.588759 where: bonds (distance) C4'-P energy: -22.946 bonds (distance) P-C4' energy: -24.030 flat angles C4'-P-C4' energy: -33.356 flat angles P-C4'-P energy: -22.842 tors. eta vs tors. theta energy: -49.415 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -571.710639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.710639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.860515 (E_RNA) where: Base-Base interactions energy: -420.004 where: short stacking energy: -158.291 Base-Backbone interact. energy: -0.007 local terms energy: -151.849327 where: bonds (distance) C4'-P energy: -18.303 bonds (distance) P-C4' energy: -30.425 flat angles C4'-P-C4' energy: -28.047 flat angles P-C4'-P energy: -24.085 tors. eta vs tors. theta energy: -50.990 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -564.484821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.484821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.677234 (E_RNA) where: Base-Base interactions energy: -414.243 where: short stacking energy: -154.844 Base-Backbone interact. energy: -0.007 local terms energy: -150.427699 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -28.189 flat angles C4'-P-C4' energy: -26.896 flat angles P-C4'-P energy: -24.132 tors. eta vs tors. theta energy: -49.539 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -533.119455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.119455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.195128 (E_RNA) where: Base-Base interactions energy: -394.498 where: short stacking energy: -145.891 Base-Backbone interact. energy: -0.105 local terms energy: -139.591975 where: bonds (distance) C4'-P energy: -28.414 bonds (distance) P-C4' energy: -26.050 flat angles C4'-P-C4' energy: -22.179 flat angles P-C4'-P energy: -19.636 tors. eta vs tors. theta energy: -43.312 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -544.392475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.392475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.865374 (E_RNA) where: Base-Base interactions energy: -409.981 where: short stacking energy: -157.415 Base-Backbone interact. energy: -0.004 local terms energy: -135.589199 where: bonds (distance) C4'-P energy: -23.528 bonds (distance) P-C4' energy: -14.241 flat angles C4'-P-C4' energy: -31.261 flat angles P-C4'-P energy: -18.328 tors. eta vs tors. theta energy: -48.230 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.709 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -604.266812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.266812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.535836 (E_RNA) where: Base-Base interactions energy: -443.122 where: short stacking energy: -170.834 Base-Backbone interact. energy: -0.000 local terms energy: -161.413265 where: bonds (distance) C4'-P energy: -29.762 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -32.879 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -48.614 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -597.958477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.958477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.206084 (E_RNA) where: Base-Base interactions energy: -439.450 where: short stacking energy: -167.165 Base-Backbone interact. energy: -0.004 local terms energy: -158.752294 where: bonds (distance) C4'-P energy: -22.588 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -35.440 flat angles P-C4'-P energy: -24.534 tors. eta vs tors. theta energy: -51.025 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -596.041119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.041119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.374227 (E_RNA) where: Base-Base interactions energy: -435.299 where: short stacking energy: -164.180 Base-Backbone interact. energy: -0.576 local terms energy: -160.499636 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -26.616 flat angles C4'-P-C4' energy: -32.950 flat angles P-C4'-P energy: -25.205 tors. eta vs tors. theta energy: -51.137 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -593.811942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.811942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.229193 (E_RNA) where: Base-Base interactions energy: -430.508 where: short stacking energy: -166.199 Base-Backbone interact. energy: -0.002 local terms energy: -163.719420 where: bonds (distance) C4'-P energy: -28.203 bonds (distance) P-C4' energy: -33.218 flat angles C4'-P-C4' energy: -33.008 flat angles P-C4'-P energy: -19.683 tors. eta vs tors. theta energy: -49.608 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -589.095400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.095400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.449787 (E_RNA) where: Base-Base interactions energy: -420.897 where: short stacking energy: -163.860 Base-Backbone interact. energy: -0.001 local terms energy: -168.552117 where: bonds (distance) C4'-P energy: -31.844 bonds (distance) P-C4' energy: -26.637 flat angles C4'-P-C4' energy: -35.286 flat angles P-C4'-P energy: -22.474 tors. eta vs tors. theta energy: -52.311 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -566.478075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.478075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.657066 (E_RNA) where: Base-Base interactions energy: -429.856 where: short stacking energy: -164.174 Base-Backbone interact. energy: -0.280 local terms energy: -136.521029 where: bonds (distance) C4'-P energy: -16.213 bonds (distance) P-C4' energy: -22.417 flat angles C4'-P-C4' energy: -29.964 flat angles P-C4'-P energy: -18.825 tors. eta vs tors. theta energy: -49.103 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -578.349728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.349728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.633646 (E_RNA) where: Base-Base interactions energy: -428.406 where: short stacking energy: -168.639 Base-Backbone interact. energy: -0.062 local terms energy: -150.165465 where: bonds (distance) C4'-P energy: -22.114 bonds (distance) P-C4' energy: -23.709 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -23.259 tors. eta vs tors. theta energy: -49.490 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -570.004121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.004121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.488536 (E_RNA) where: Base-Base interactions energy: -428.361 where: short stacking energy: -166.024 Base-Backbone interact. energy: -0.584 local terms energy: -141.543763 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -20.806 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -16.043 tors. eta vs tors. theta energy: -47.753 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -556.487434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.487434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.882298 (E_RNA) where: Base-Base interactions energy: -415.532 where: short stacking energy: -163.891 Base-Backbone interact. energy: -0.007 local terms energy: -141.343096 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -19.693 flat angles C4'-P-C4' energy: -26.831 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -48.982 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -531.408388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.408388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.796363 (E_RNA) where: Base-Base interactions energy: -412.449 where: short stacking energy: -157.865 Base-Backbone interact. energy: -0.017 local terms energy: -119.330790 where: bonds (distance) C4'-P energy: -18.661 bonds (distance) P-C4' energy: -14.988 flat angles C4'-P-C4' energy: -21.383 flat angles P-C4'-P energy: -15.568 tors. eta vs tors. theta energy: -48.732 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -612.001540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.001540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.225790 (E_RNA) where: Base-Base interactions energy: -442.657 where: short stacking energy: -170.109 Base-Backbone interact. energy: -0.008 local terms energy: -169.939525 where: bonds (distance) C4'-P energy: -31.351 bonds (distance) P-C4' energy: -32.431 flat angles C4'-P-C4' energy: -31.928 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -52.408 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -606.650131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.650131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.757413 (E_RNA) where: Base-Base interactions energy: -443.319 where: short stacking energy: -174.290 Base-Backbone interact. energy: -0.016 local terms energy: -163.421675 where: bonds (distance) C4'-P energy: -20.098 bonds (distance) P-C4' energy: -32.108 flat angles C4'-P-C4' energy: -32.846 flat angles P-C4'-P energy: -27.251 tors. eta vs tors. theta energy: -51.118 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -588.899314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.899314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.044569 (E_RNA) where: Base-Base interactions energy: -429.646 where: short stacking energy: -163.444 Base-Backbone interact. energy: -0.002 local terms energy: -159.396078 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -27.770 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -48.811 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -584.930010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.930010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.281819 (E_RNA) where: Base-Base interactions energy: -427.155 where: short stacking energy: -165.526 Base-Backbone interact. energy: -0.001 local terms energy: -158.126143 where: bonds (distance) C4'-P energy: -28.107 bonds (distance) P-C4' energy: -28.784 flat angles C4'-P-C4' energy: -30.316 flat angles P-C4'-P energy: -23.848 tors. eta vs tors. theta energy: -47.071 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -587.824902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.824902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.351157 (E_RNA) where: Base-Base interactions energy: -434.088 where: short stacking energy: -166.338 Base-Backbone interact. energy: -0.122 local terms energy: -154.141488 where: bonds (distance) C4'-P energy: -18.650 bonds (distance) P-C4' energy: -28.528 flat angles C4'-P-C4' energy: -29.179 flat angles P-C4'-P energy: -28.233 tors. eta vs tors. theta energy: -49.552 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -579.792712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.792712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.041916 (E_RNA) where: Base-Base interactions energy: -426.621 where: short stacking energy: -166.566 Base-Backbone interact. energy: -0.005 local terms energy: -153.415714 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -32.820 flat angles P-C4'-P energy: -20.001 tors. eta vs tors. theta energy: -47.822 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -569.591886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.591886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.814734 (E_RNA) where: Base-Base interactions energy: -426.453 where: short stacking energy: -166.279 Base-Backbone interact. energy: -0.001 local terms energy: -143.379313 where: bonds (distance) C4'-P energy: -20.698 bonds (distance) P-C4' energy: -22.218 flat angles C4'-P-C4' energy: -28.975 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -49.180 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -556.759221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.759221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.026918 (E_RNA) where: Base-Base interactions energy: -414.648 where: short stacking energy: -154.828 Base-Backbone interact. energy: 3.389 local terms energy: -145.975601 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -25.685 flat angles C4'-P-C4' energy: -28.248 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -48.245 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -542.830125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.830125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.234674 (E_RNA) where: Base-Base interactions energy: -411.478 where: short stacking energy: -149.851 Base-Backbone interact. energy: -0.011 local terms energy: -132.331687 where: bonds (distance) C4'-P energy: -19.636 bonds (distance) P-C4' energy: -20.561 flat angles C4'-P-C4' energy: -27.931 flat angles P-C4'-P energy: -19.186 tors. eta vs tors. theta energy: -45.017 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.586 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -532.875025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.875025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.400495 (E_RNA) where: Base-Base interactions energy: -410.978 where: short stacking energy: -162.662 Base-Backbone interact. energy: -0.003 local terms energy: -122.419279 where: bonds (distance) C4'-P energy: -18.972 bonds (distance) P-C4' energy: -18.512 flat angles C4'-P-C4' energy: -19.813 flat angles P-C4'-P energy: -17.783 tors. eta vs tors. theta energy: -47.340 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -605.737173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.737173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.892373 (E_RNA) where: Base-Base interactions energy: -445.015 where: short stacking energy: -169.982 Base-Backbone interact. energy: -0.000 local terms energy: -160.877119 where: bonds (distance) C4'-P energy: -25.529 bonds (distance) P-C4' energy: -26.902 flat angles C4'-P-C4' energy: -32.186 flat angles P-C4'-P energy: -26.172 tors. eta vs tors. theta energy: -50.089 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -605.397883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.397883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.659586 (E_RNA) where: Base-Base interactions energy: -444.597 where: short stacking energy: -173.118 Base-Backbone interact. energy: -0.003 local terms energy: -161.059554 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -34.450 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -50.850 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -595.203674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.203674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.296387 (E_RNA) where: Base-Base interactions energy: -439.704 where: short stacking energy: -168.293 Base-Backbone interact. energy: -0.005 local terms energy: -155.587222 where: bonds (distance) C4'-P energy: -23.661 bonds (distance) P-C4' energy: -30.188 flat angles C4'-P-C4' energy: -31.014 flat angles P-C4'-P energy: -21.886 tors. eta vs tors. theta energy: -48.838 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -599.494647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.494647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.617010 (E_RNA) where: Base-Base interactions energy: -433.291 where: short stacking energy: -166.515 Base-Backbone interact. energy: -0.001 local terms energy: -166.325453 where: bonds (distance) C4'-P energy: -28.686 bonds (distance) P-C4' energy: -30.125 flat angles C4'-P-C4' energy: -31.028 flat angles P-C4'-P energy: -25.134 tors. eta vs tors. theta energy: -51.353 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -584.845671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.845671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.174577 (E_RNA) where: Base-Base interactions energy: -431.089 where: short stacking energy: -163.468 Base-Backbone interact. energy: -0.002 local terms energy: -154.152376 where: bonds (distance) C4'-P energy: -20.805 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -32.196 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: -49.323 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -570.959104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.959104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.211973 (E_RNA) where: Base-Base interactions energy: -423.555 where: short stacking energy: -163.985 Base-Backbone interact. energy: -0.010 local terms energy: -147.646598 where: bonds (distance) C4'-P energy: -18.735 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -24.693 tors. eta vs tors. theta energy: -49.191 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -572.337085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.337085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.572789 (E_RNA) where: Base-Base interactions energy: -427.314 where: short stacking energy: -165.173 Base-Backbone interact. energy: -0.003 local terms energy: -145.318041 where: bonds (distance) C4'-P energy: -27.523 bonds (distance) P-C4' energy: -16.997 flat angles C4'-P-C4' energy: -29.699 flat angles P-C4'-P energy: -21.795 tors. eta vs tors. theta energy: -49.304 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -548.646608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.646608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.042798 (E_RNA) where: Base-Base interactions energy: -409.520 where: short stacking energy: -154.740 Base-Backbone interact. energy: -0.003 local terms energy: -139.520128 where: bonds (distance) C4'-P energy: -19.292 bonds (distance) P-C4' energy: -12.547 flat angles C4'-P-C4' energy: -35.646 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -49.408 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -541.261707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.261707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.779862 (E_RNA) where: Base-Base interactions energy: -414.018 where: short stacking energy: -155.907 Base-Backbone interact. energy: -0.001 local terms energy: -127.761013 where: bonds (distance) C4'-P energy: -19.104 bonds (distance) P-C4' energy: -19.745 flat angles C4'-P-C4' energy: -24.318 flat angles P-C4'-P energy: -18.300 tors. eta vs tors. theta energy: -46.294 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -534.026253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.026253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.659356 (E_RNA) where: Base-Base interactions energy: -405.786 where: short stacking energy: -157.040 Base-Backbone interact. energy: -0.004 local terms energy: -129.134386 where: bonds (distance) C4'-P energy: -17.367 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -25.847 flat angles P-C4'-P energy: -14.678 tors. eta vs tors. theta energy: -47.363 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -604.740863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.740863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.849034 (E_RNA) where: Base-Base interactions energy: -438.722 where: short stacking energy: -167.995 Base-Backbone interact. energy: -0.001 local terms energy: -166.125707 where: bonds (distance) C4'-P energy: -29.738 bonds (distance) P-C4' energy: -31.382 flat angles C4'-P-C4' energy: -33.308 flat angles P-C4'-P energy: -21.233 tors. eta vs tors. theta energy: -50.464 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -595.669350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.669350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.896826 (E_RNA) where: Base-Base interactions energy: -428.749 where: short stacking energy: -169.105 Base-Backbone interact. energy: -0.001 local terms energy: -167.146450 where: bonds (distance) C4'-P energy: -30.113 bonds (distance) P-C4' energy: -30.884 flat angles C4'-P-C4' energy: -32.972 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -50.623 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -594.742228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.742228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.866661 (E_RNA) where: Base-Base interactions energy: -431.574 where: short stacking energy: -167.950 Base-Backbone interact. energy: -0.005 local terms energy: -163.288258 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -31.955 flat angles C4'-P-C4' energy: -33.307 flat angles P-C4'-P energy: -24.402 tors. eta vs tors. theta energy: -53.007 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -593.636860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.636860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.762054 (E_RNA) where: Base-Base interactions energy: -433.051 where: short stacking energy: -163.595 Base-Backbone interact. energy: -0.010 local terms energy: -160.700822 where: bonds (distance) C4'-P energy: -23.773 bonds (distance) P-C4' energy: -28.298 flat angles C4'-P-C4' energy: -32.287 flat angles P-C4'-P energy: -24.587 tors. eta vs tors. theta energy: -51.755 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -588.619054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.619054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.875376 (E_RNA) where: Base-Base interactions energy: -428.823 where: short stacking energy: -164.619 Base-Backbone interact. energy: -0.045 local terms energy: -160.661371 where: bonds (distance) C4'-P energy: -28.004 bonds (distance) P-C4' energy: -25.361 flat angles C4'-P-C4' energy: -33.680 flat angles P-C4'-P energy: -23.546 tors. eta vs tors. theta energy: -50.070 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.654 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -573.596900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.596900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.864174 (E_RNA) where: Base-Base interactions energy: -417.190 where: short stacking energy: -161.777 Base-Backbone interact. energy: -0.052 local terms energy: -156.622242 where: bonds (distance) C4'-P energy: -24.472 bonds (distance) P-C4' energy: -28.873 flat angles C4'-P-C4' energy: -31.559 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -47.400 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -564.977398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.977398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.563239 (E_RNA) where: Base-Base interactions energy: -419.370 where: short stacking energy: -161.427 Base-Backbone interact. energy: -0.042 local terms energy: -146.736928 where: bonds (distance) C4'-P energy: -21.195 bonds (distance) P-C4' energy: -28.076 flat angles C4'-P-C4' energy: -27.046 flat angles P-C4'-P energy: -21.727 tors. eta vs tors. theta energy: -48.693 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.586 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -552.444117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.444117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.123020 (E_RNA) where: Base-Base interactions energy: -414.875 where: short stacking energy: -156.985 Base-Backbone interact. energy: -0.000 local terms energy: -138.247988 where: bonds (distance) C4'-P energy: -20.637 bonds (distance) P-C4' energy: -20.321 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -44.733 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -537.054934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.054934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.502194 (E_RNA) where: Base-Base interactions energy: -399.897 where: short stacking energy: -152.985 Base-Backbone interact. energy: -0.257 local terms energy: -137.866805 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -24.361 flat angles C4'-P-C4' energy: -25.367 flat angles P-C4'-P energy: -19.956 tors. eta vs tors. theta energy: -43.427 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.519 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -543.689375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.689375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.932619 (E_RNA) where: Base-Base interactions energy: -393.690 where: short stacking energy: -143.889 Base-Backbone interact. energy: -0.334 local terms energy: -150.750710 where: bonds (distance) C4'-P energy: -26.473 bonds (distance) P-C4' energy: -25.742 flat angles C4'-P-C4' energy: -32.433 flat angles P-C4'-P energy: -18.767 tors. eta vs tors. theta energy: -47.336 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.842 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -610.478999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.478999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.609001 (E_RNA) where: Base-Base interactions energy: -448.545 where: short stacking energy: -174.224 Base-Backbone interact. energy: -0.001 local terms energy: -162.063504 where: bonds (distance) C4'-P energy: -28.263 bonds (distance) P-C4' energy: -26.973 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -23.360 tors. eta vs tors. theta energy: -51.172 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -597.142915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.142915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.288067 (E_RNA) where: Base-Base interactions energy: -434.309 where: short stacking energy: -165.845 Base-Backbone interact. energy: -0.122 local terms energy: -162.857027 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -29.740 flat angles C4'-P-C4' energy: -32.213 flat angles P-C4'-P energy: -26.335 tors. eta vs tors. theta energy: -49.005 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -605.273278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.273278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.554934 (E_RNA) where: Base-Base interactions energy: -439.822 where: short stacking energy: -176.487 Base-Backbone interact. energy: -0.413 local terms energy: -165.319432 where: bonds (distance) C4'-P energy: -28.594 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -34.241 flat angles P-C4'-P energy: -25.664 tors. eta vs tors. theta energy: -48.595 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -589.202397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.202397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.465410 (E_RNA) where: Base-Base interactions energy: -430.139 where: short stacking energy: -167.641 Base-Backbone interact. energy: -0.006 local terms energy: -159.418713 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -21.879 flat angles C4'-P-C4' energy: -36.995 flat angles P-C4'-P energy: -24.616 tors. eta vs tors. theta energy: -50.335 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -580.086890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.086890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.150366 (E_RNA) where: Base-Base interactions energy: -433.937 where: short stacking energy: -169.267 Base-Backbone interact. energy: -0.010 local terms energy: -146.204039 where: bonds (distance) C4'-P energy: -27.073 bonds (distance) P-C4' energy: -20.943 flat angles C4'-P-C4' energy: -27.022 flat angles P-C4'-P energy: -21.665 tors. eta vs tors. theta energy: -49.500 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -573.561253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.561253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.742622 (E_RNA) where: Base-Base interactions energy: -423.935 where: short stacking energy: -157.530 Base-Backbone interact. energy: -0.002 local terms energy: -149.805024 where: bonds (distance) C4'-P energy: -23.486 bonds (distance) P-C4' energy: -24.656 flat angles C4'-P-C4' energy: -32.653 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -49.016 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -551.849580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.849580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.944240 (E_RNA) where: Base-Base interactions energy: -408.829 where: short stacking energy: -153.657 Base-Backbone interact. energy: -0.282 local terms energy: -142.833153 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -19.895 flat angles C4'-P-C4' energy: -27.280 flat angles P-C4'-P energy: -21.020 tors. eta vs tors. theta energy: -47.998 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -567.281420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.281420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.530814 (E_RNA) where: Base-Base interactions energy: -416.608 where: short stacking energy: -160.838 Base-Backbone interact. energy: -0.945 local terms energy: -150.032483 where: bonds (distance) C4'-P energy: -24.962 bonds (distance) P-C4' energy: -26.895 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -20.507 tors. eta vs tors. theta energy: -46.420 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -555.823143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.823143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.034679 (E_RNA) where: Base-Base interactions energy: -415.089 where: short stacking energy: -158.847 Base-Backbone interact. energy: -0.157 local terms energy: -142.302359 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -17.481 flat angles C4'-P-C4' energy: -30.650 flat angles P-C4'-P energy: -19.242 tors. eta vs tors. theta energy: -49.155 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.513 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -551.702035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.702035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.231381 (E_RNA) where: Base-Base interactions energy: -410.043 where: short stacking energy: -154.571 Base-Backbone interact. energy: -0.001 local terms energy: -142.187482 where: bonds (distance) C4'-P energy: -20.122 bonds (distance) P-C4' energy: -17.485 flat angles C4'-P-C4' energy: -29.270 flat angles P-C4'-P energy: -25.110 tors. eta vs tors. theta energy: -50.200 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -611.487022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.487022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.697540 (E_RNA) where: Base-Base interactions energy: -449.369 where: short stacking energy: -175.465 Base-Backbone interact. energy: -0.002 local terms energy: -162.326739 where: bonds (distance) C4'-P energy: -26.124 bonds (distance) P-C4' energy: -30.830 flat angles C4'-P-C4' energy: -30.848 flat angles P-C4'-P energy: -23.998 tors. eta vs tors. theta energy: -50.527 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -601.471627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.471627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.736949 (E_RNA) where: Base-Base interactions energy: -433.805 where: short stacking energy: -166.635 Base-Backbone interact. energy: -0.001 local terms energy: -167.931324 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -31.830 flat angles C4'-P-C4' energy: -32.415 flat angles P-C4'-P energy: -27.188 tors. eta vs tors. theta energy: -50.939 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -596.587687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.587687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.808869 (E_RNA) where: Base-Base interactions energy: -438.926 where: short stacking energy: -169.958 Base-Backbone interact. energy: -0.014 local terms energy: -157.868418 where: bonds (distance) C4'-P energy: -26.761 bonds (distance) P-C4' energy: -27.115 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -48.217 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -589.442679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.442679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.651801 (E_RNA) where: Base-Base interactions energy: -431.725 where: short stacking energy: -165.297 Base-Backbone interact. energy: -0.165 local terms energy: -157.762107 where: bonds (distance) C4'-P energy: -22.859 bonds (distance) P-C4' energy: -32.139 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -20.974 tors. eta vs tors. theta energy: -50.171 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -582.927800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.927800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.195902 (E_RNA) where: Base-Base interactions energy: -426.693 where: short stacking energy: -165.387 Base-Backbone interact. energy: -0.003 local terms energy: -156.881298 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -25.323 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -50.188 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -565.526485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.526485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.775885 (E_RNA) where: Base-Base interactions energy: -414.614 where: short stacking energy: -157.225 Base-Backbone interact. energy: -0.002 local terms energy: -151.160372 where: bonds (distance) C4'-P energy: -26.362 bonds (distance) P-C4' energy: -27.778 flat angles C4'-P-C4' energy: -26.909 flat angles P-C4'-P energy: -20.736 tors. eta vs tors. theta energy: -49.375 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -570.813969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.813969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.185508 (E_RNA) where: Base-Base interactions energy: -421.988 where: short stacking energy: -164.472 Base-Backbone interact. energy: -0.174 local terms energy: -149.023956 where: bonds (distance) C4'-P energy: -21.123 bonds (distance) P-C4' energy: -22.760 flat angles C4'-P-C4' energy: -33.793 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -49.280 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -568.259801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.259801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.626605 (E_RNA) where: Base-Base interactions energy: -415.969 where: short stacking energy: -150.089 Base-Backbone interact. energy: -0.031 local terms energy: -152.664726 where: bonds (distance) C4'-P energy: -28.117 bonds (distance) P-C4' energy: -22.457 flat angles C4'-P-C4' energy: -29.165 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -50.342 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -554.690537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.690537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.017091 (E_RNA) where: Base-Base interactions energy: -407.833 where: short stacking energy: -155.148 Base-Backbone interact. energy: -0.001 local terms energy: -147.938195 where: bonds (distance) C4'-P energy: -21.458 bonds (distance) P-C4' energy: -26.322 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: -49.139 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.755 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -549.168548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.168548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.248821 (E_RNA) where: Base-Base interactions energy: -411.563 where: short stacking energy: -151.620 Base-Backbone interact. energy: 0.462 local terms energy: -138.147119 where: bonds (distance) C4'-P energy: -21.855 bonds (distance) P-C4' energy: -21.766 flat angles C4'-P-C4' energy: -25.891 flat angles P-C4'-P energy: -21.603 tors. eta vs tors. theta energy: -47.032 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -603.092797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.092797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.338642 (E_RNA) where: Base-Base interactions energy: -445.453 where: short stacking energy: -173.353 Base-Backbone interact. energy: -0.002 local terms energy: -157.883686 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -29.661 flat angles C4'-P-C4' energy: -33.343 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -49.508 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -608.096848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.096848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.443300 (E_RNA) where: Base-Base interactions energy: -438.225 where: short stacking energy: -174.158 Base-Backbone interact. energy: -0.000 local terms energy: -170.217499 where: bonds (distance) C4'-P energy: -27.890 bonds (distance) P-C4' energy: -28.956 flat angles C4'-P-C4' energy: -35.956 flat angles P-C4'-P energy: -24.719 tors. eta vs tors. theta energy: -52.696 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -604.744083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.744083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.046867 (E_RNA) where: Base-Base interactions energy: -438.830 where: short stacking energy: -171.003 Base-Backbone interact. energy: -0.002 local terms energy: -166.214840 where: bonds (distance) C4'-P energy: -30.470 bonds (distance) P-C4' energy: -27.441 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -25.321 tors. eta vs tors. theta energy: -51.110 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -592.032604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.032604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.235855 (E_RNA) where: Base-Base interactions energy: -434.166 where: short stacking energy: -168.689 Base-Backbone interact. energy: -0.122 local terms energy: -157.947929 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -29.281 flat angles C4'-P-C4' energy: -28.744 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: -50.296 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -581.290872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.290872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.889556 (E_RNA) where: Base-Base interactions energy: -425.320 where: short stacking energy: -166.585 Base-Backbone interact. energy: -0.280 local terms energy: -158.108445 where: bonds (distance) C4'-P energy: -26.331 bonds (distance) P-C4' energy: -24.756 flat angles C4'-P-C4' energy: -33.810 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: -50.525 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.819 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -568.571682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.571682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.749129 (E_RNA) where: Base-Base interactions energy: -429.515 where: short stacking energy: -162.975 Base-Backbone interact. energy: -0.008 local terms energy: -139.226801 where: bonds (distance) C4'-P energy: -17.878 bonds (distance) P-C4' energy: -19.360 flat angles C4'-P-C4' energy: -28.873 flat angles P-C4'-P energy: -22.767 tors. eta vs tors. theta energy: -50.349 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -572.241485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.241485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.570572 (E_RNA) where: Base-Base interactions energy: -424.376 where: short stacking energy: -162.903 Base-Backbone interact. energy: -0.021 local terms energy: -148.173563 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -25.390 flat angles C4'-P-C4' energy: -32.587 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -49.018 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -558.793580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.793580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.129932 (E_RNA) where: Base-Base interactions energy: -412.759 where: short stacking energy: -158.623 Base-Backbone interact. energy: -0.001 local terms energy: -146.370667 where: bonds (distance) C4'-P energy: -17.442 bonds (distance) P-C4' energy: -25.745 flat angles C4'-P-C4' energy: -32.202 flat angles P-C4'-P energy: -19.542 tors. eta vs tors. theta energy: -51.439 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -548.586978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.586978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.880527 (E_RNA) where: Base-Base interactions energy: -412.424 where: short stacking energy: -155.647 Base-Backbone interact. energy: -0.617 local terms energy: -135.839987 where: bonds (distance) C4'-P energy: -21.985 bonds (distance) P-C4' energy: -19.074 flat angles C4'-P-C4' energy: -27.365 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: -47.872 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -534.029321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.029321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.527955 (E_RNA) where: Base-Base interactions energy: -401.922 where: short stacking energy: -154.764 Base-Backbone interact. energy: -0.002 local terms energy: -132.603578 where: bonds (distance) C4'-P energy: -14.283 bonds (distance) P-C4' energy: -23.626 flat angles C4'-P-C4' energy: -30.480 flat angles P-C4'-P energy: -17.892 tors. eta vs tors. theta energy: -46.322 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -607.348409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.348409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.558653 (E_RNA) where: Base-Base interactions energy: -446.651 where: short stacking energy: -173.675 Base-Backbone interact. energy: -0.000 local terms energy: -160.906963 where: bonds (distance) C4'-P energy: -30.035 bonds (distance) P-C4' energy: -20.262 flat angles C4'-P-C4' energy: -33.376 flat angles P-C4'-P energy: -26.887 tors. eta vs tors. theta energy: -50.346 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -598.188513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.188513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.528789 (E_RNA) where: Base-Base interactions energy: -439.746 where: short stacking energy: -172.539 Base-Backbone interact. energy: -0.002 local terms energy: -158.780646 where: bonds (distance) C4'-P energy: -25.582 bonds (distance) P-C4' energy: -28.759 flat angles C4'-P-C4' energy: -32.094 flat angles P-C4'-P energy: -22.850 tors. eta vs tors. theta energy: -49.496 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -588.895499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.895499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.297993 (E_RNA) where: Base-Base interactions energy: -436.809 where: short stacking energy: -167.594 Base-Backbone interact. energy: -0.127 local terms energy: -152.361131 where: bonds (distance) C4'-P energy: -21.242 bonds (distance) P-C4' energy: -29.793 flat angles C4'-P-C4' energy: -32.112 flat angles P-C4'-P energy: -19.183 tors. eta vs tors. theta energy: -50.031 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -586.941266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.941266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.107996 (E_RNA) where: Base-Base interactions energy: -429.009 where: short stacking energy: -168.440 Base-Backbone interact. energy: -0.037 local terms energy: -158.062198 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -31.204 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -21.895 tors. eta vs tors. theta energy: -50.315 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -601.692203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.692203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.111117 (E_RNA) where: Base-Base interactions energy: -430.139 where: short stacking energy: -167.682 Base-Backbone interact. energy: -0.576 local terms energy: -171.396582 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -32.488 flat angles C4'-P-C4' energy: -34.431 flat angles P-C4'-P energy: -27.427 tors. eta vs tors. theta energy: -52.178 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -578.257192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.257192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.880437 (E_RNA) where: Base-Base interactions energy: -421.879 where: short stacking energy: -169.949 Base-Backbone interact. energy: -0.215 local terms energy: -156.786521 where: bonds (distance) C4'-P energy: -24.817 bonds (distance) P-C4' energy: -26.190 flat angles C4'-P-C4' energy: -32.041 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: -50.021 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -563.551733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.551733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.778120 (E_RNA) where: Base-Base interactions energy: -412.800 where: short stacking energy: -160.065 Base-Backbone interact. energy: -0.001 local terms energy: -150.976976 where: bonds (distance) C4'-P energy: -28.955 bonds (distance) P-C4' energy: -25.880 flat angles C4'-P-C4' energy: -27.298 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: -49.200 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -561.354003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.354003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.468136 (E_RNA) where: Base-Base interactions energy: -412.281 where: short stacking energy: -162.970 Base-Backbone interact. energy: -0.241 local terms energy: -148.945977 where: bonds (distance) C4'-P energy: -23.700 bonds (distance) P-C4' energy: -29.307 flat angles C4'-P-C4' energy: -26.267 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -48.489 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -557.610038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.610038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.928200 (E_RNA) where: Base-Base interactions energy: -410.743 where: short stacking energy: -153.901 Base-Backbone interact. energy: -0.047 local terms energy: -147.138170 where: bonds (distance) C4'-P energy: -17.741 bonds (distance) P-C4' energy: -27.653 flat angles C4'-P-C4' energy: -27.325 flat angles P-C4'-P energy: -24.910 tors. eta vs tors. theta energy: -49.510 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -534.844633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.844633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.432351 (E_RNA) where: Base-Base interactions energy: -407.592 where: short stacking energy: -152.709 Base-Backbone interact. energy: -0.029 local terms energy: -127.810852 where: bonds (distance) C4'-P energy: -8.972 bonds (distance) P-C4' energy: -26.983 flat angles C4'-P-C4' energy: -30.313 flat angles P-C4'-P energy: -13.528 tors. eta vs tors. theta energy: -48.016 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -614.852810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.852810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.950290 (E_RNA) where: Base-Base interactions energy: -442.516 where: short stacking energy: -173.297 Base-Backbone interact. energy: -0.001 local terms energy: -172.433629 where: bonds (distance) C4'-P energy: -29.390 bonds (distance) P-C4' energy: -27.114 flat angles C4'-P-C4' energy: -37.209 flat angles P-C4'-P energy: -27.103 tors. eta vs tors. theta energy: -51.617 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -608.459277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.459277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.672372 (E_RNA) where: Base-Base interactions energy: -443.273 where: short stacking energy: -172.237 Base-Backbone interact. energy: -0.124 local terms energy: -165.275513 where: bonds (distance) C4'-P energy: -31.798 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -26.615 tors. eta vs tors. theta energy: -48.633 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -604.140239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.140239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.297914 (E_RNA) where: Base-Base interactions energy: -441.112 where: short stacking energy: -170.060 Base-Backbone interact. energy: 0.832 local terms energy: -164.017509 where: bonds (distance) C4'-P energy: -30.551 bonds (distance) P-C4' energy: -31.863 flat angles C4'-P-C4' energy: -24.815 flat angles P-C4'-P energy: -25.349 tors. eta vs tors. theta energy: -51.439 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -586.663108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.663108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.828603 (E_RNA) where: Base-Base interactions energy: -431.574 where: short stacking energy: -164.184 Base-Backbone interact. energy: -0.001 local terms energy: -155.253349 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -25.415 flat angles C4'-P-C4' energy: -30.853 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -47.832 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -588.229272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.229272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.345874 (E_RNA) where: Base-Base interactions energy: -423.053 where: short stacking energy: -161.550 Base-Backbone interact. energy: -0.086 local terms energy: -165.206709 where: bonds (distance) C4'-P energy: -32.395 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -50.221 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -577.041958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.041958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.459181 (E_RNA) where: Base-Base interactions energy: -424.493 where: short stacking energy: -167.877 Base-Backbone interact. energy: -0.006 local terms energy: -153.308463 where: bonds (distance) C4'-P energy: -23.159 bonds (distance) P-C4' energy: -27.234 flat angles C4'-P-C4' energy: -29.785 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -51.679 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -573.087646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.087646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.611333 (E_RNA) where: Base-Base interactions energy: -423.959 where: short stacking energy: -162.158 Base-Backbone interact. energy: -0.049 local terms energy: -149.602578 where: bonds (distance) C4'-P energy: -26.530 bonds (distance) P-C4' energy: -25.558 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -43.016 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -558.725592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.725592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.009804 (E_RNA) where: Base-Base interactions energy: -416.284 where: short stacking energy: -163.656 Base-Backbone interact. energy: -0.042 local terms energy: -142.683339 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -26.852 flat angles C4'-P-C4' energy: -26.032 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -45.640 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -540.525037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.525037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.668530 (E_RNA) where: Base-Base interactions energy: -417.958 where: short stacking energy: -156.547 Base-Backbone interact. energy: -0.293 local terms energy: -124.943623 where: bonds (distance) C4'-P energy: -18.493 bonds (distance) P-C4' energy: -17.870 flat angles C4'-P-C4' energy: -24.270 flat angles P-C4'-P energy: -16.939 tors. eta vs tors. theta energy: -47.371 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.526 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -543.682269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.682269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.894896 (E_RNA) where: Base-Base interactions energy: -403.356 where: short stacking energy: -155.059 Base-Backbone interact. energy: -0.026 local terms energy: -141.278157 where: bonds (distance) C4'-P energy: -21.598 bonds (distance) P-C4' energy: -26.978 flat angles C4'-P-C4' energy: -27.057 flat angles P-C4'-P energy: -18.378 tors. eta vs tors. theta energy: -47.266 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.765 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -604.520232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.520232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.873230 (E_RNA) where: Base-Base interactions energy: -446.178 where: short stacking energy: -172.125 Base-Backbone interact. energy: -0.038 local terms energy: -158.657602 where: bonds (distance) C4'-P energy: -23.757 bonds (distance) P-C4' energy: -24.921 flat angles C4'-P-C4' energy: -31.715 flat angles P-C4'-P energy: -26.697 tors. eta vs tors. theta energy: -51.567 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -598.698073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.698073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.089015 (E_RNA) where: Base-Base interactions energy: -441.811 where: short stacking energy: -172.007 Base-Backbone interact. energy: -0.011 local terms energy: -157.266671 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -29.496 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -47.429 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -595.621548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.621548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.836901 (E_RNA) where: Base-Base interactions energy: -434.236 where: short stacking energy: -170.552 Base-Backbone interact. energy: -0.003 local terms energy: -161.597350 where: bonds (distance) C4'-P energy: -30.451 bonds (distance) P-C4' energy: -27.882 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -19.220 tors. eta vs tors. theta energy: -51.329 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -582.136846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.136846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.382422 (E_RNA) where: Base-Base interactions energy: -426.273 where: short stacking energy: -164.139 Base-Backbone interact. energy: -0.001 local terms energy: -156.108553 where: bonds (distance) C4'-P energy: -24.474 bonds (distance) P-C4' energy: -31.178 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -20.659 tors. eta vs tors. theta energy: -48.874 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -590.809930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.809930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.978299 (E_RNA) where: Base-Base interactions energy: -432.485 where: short stacking energy: -163.095 Base-Backbone interact. energy: -0.000 local terms energy: -158.492901 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -28.047 flat angles C4'-P-C4' energy: -31.942 flat angles P-C4'-P energy: -21.588 tors. eta vs tors. theta energy: -50.238 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -574.440056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.440056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.801317 (E_RNA) where: Base-Base interactions energy: -419.382 where: short stacking energy: -159.382 Base-Backbone interact. energy: -0.418 local terms energy: -155.001361 where: bonds (distance) C4'-P energy: -27.134 bonds (distance) P-C4' energy: -25.454 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -50.974 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -578.725917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.725917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.378998 (E_RNA) where: Base-Base interactions energy: -432.184 where: short stacking energy: -173.331 Base-Backbone interact. energy: -0.003 local terms energy: -147.192419 where: bonds (distance) C4'-P energy: -29.509 bonds (distance) P-C4' energy: -18.726 flat angles C4'-P-C4' energy: -29.864 flat angles P-C4'-P energy: -17.699 tors. eta vs tors. theta energy: -51.394 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -543.469041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.469041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.637724 (E_RNA) where: Base-Base interactions energy: -408.674 where: short stacking energy: -150.812 Base-Backbone interact. energy: -0.143 local terms energy: -135.037795 where: bonds (distance) C4'-P energy: -16.464 bonds (distance) P-C4' energy: -23.038 flat angles C4'-P-C4' energy: -27.363 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -47.853 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -558.976013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.976013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.820680 (E_RNA) where: Base-Base interactions energy: -410.703 where: short stacking energy: -159.111 Base-Backbone interact. energy: -0.041 local terms energy: -149.076208 where: bonds (distance) C4'-P energy: -23.160 bonds (distance) P-C4' energy: -25.856 flat angles C4'-P-C4' energy: -27.895 flat angles P-C4'-P energy: -24.229 tors. eta vs tors. theta energy: -47.937 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -555.103634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.103634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.658819 (E_RNA) where: Base-Base interactions energy: -409.219 where: short stacking energy: -155.754 Base-Backbone interact. energy: -0.247 local terms energy: -146.193303 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -28.225 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -17.942 tors. eta vs tors. theta energy: -49.055 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -602.535752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.535752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.907951 (E_RNA) where: Base-Base interactions energy: -437.203 where: short stacking energy: -169.696 Base-Backbone interact. energy: -0.003 local terms energy: -165.702516 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -32.387 flat angles C4'-P-C4' energy: -31.826 flat angles P-C4'-P energy: -26.462 tors. eta vs tors. theta energy: -50.249 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -605.330551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.330551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.392089 (E_RNA) where: Base-Base interactions energy: -440.289 where: short stacking energy: -169.957 Base-Backbone interact. energy: -0.001 local terms energy: -165.101757 where: bonds (distance) C4'-P energy: -27.926 bonds (distance) P-C4' energy: -27.276 flat angles C4'-P-C4' energy: -33.786 flat angles P-C4'-P energy: -25.600 tors. eta vs tors. theta energy: -50.513 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -579.069847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.069847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.228464 (E_RNA) where: Base-Base interactions energy: -426.832 where: short stacking energy: -164.236 Base-Backbone interact. energy: -0.002 local terms energy: -152.394245 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -27.201 flat angles C4'-P-C4' energy: -34.729 flat angles P-C4'-P energy: -17.240 tors. eta vs tors. theta energy: -48.307 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -590.706117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.706117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.973196 (E_RNA) where: Base-Base interactions energy: -425.381 where: short stacking energy: -172.341 Base-Backbone interact. energy: -0.046 local terms energy: -166.546197 where: bonds (distance) C4'-P energy: -27.014 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -32.970 flat angles P-C4'-P energy: -26.725 tors. eta vs tors. theta energy: -52.697 Dist. restrs. and SS energy: 1.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -579.908979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.908979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.067542 (E_RNA) where: Base-Base interactions energy: -424.543 where: short stacking energy: -161.692 Base-Backbone interact. energy: 0.477 local terms energy: -156.001721 where: bonds (distance) C4'-P energy: -29.364 bonds (distance) P-C4' energy: -18.029 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -26.245 tors. eta vs tors. theta energy: -51.013 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -575.839138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.839138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.447343 (E_RNA) where: Base-Base interactions energy: -427.057 where: short stacking energy: -166.113 Base-Backbone interact. energy: -0.001 local terms energy: -149.388835 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -21.781 flat angles C4'-P-C4' energy: -27.800 flat angles P-C4'-P energy: -23.909 tors. eta vs tors. theta energy: -50.433 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -565.710912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.710912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.903971 (E_RNA) where: Base-Base interactions energy: -408.742 where: short stacking energy: -153.030 Base-Backbone interact. energy: -0.028 local terms energy: -157.525389 where: bonds (distance) C4'-P energy: -30.255 bonds (distance) P-C4' energy: -32.432 flat angles C4'-P-C4' energy: -27.139 flat angles P-C4'-P energy: -19.176 tors. eta vs tors. theta energy: -48.523 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -563.973906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.973906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.363357 (E_RNA) where: Base-Base interactions energy: -423.354 where: short stacking energy: -165.500 Base-Backbone interact. energy: -0.002 local terms energy: -141.007225 where: bonds (distance) C4'-P energy: -18.095 bonds (distance) P-C4' energy: -27.152 flat angles C4'-P-C4' energy: -28.619 flat angles P-C4'-P energy: -19.286 tors. eta vs tors. theta energy: -47.855 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -561.208676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.208676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.457668 (E_RNA) where: Base-Base interactions energy: -420.511 where: short stacking energy: -164.186 Base-Backbone interact. energy: -0.002 local terms energy: -141.024541 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -20.433 flat angles C4'-P-C4' energy: -26.587 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -47.510 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -552.598116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.598116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.176566 (E_RNA) where: Base-Base interactions energy: -416.521 where: short stacking energy: -156.914 Base-Backbone interact. energy: -0.001 local terms energy: -136.654877 where: bonds (distance) C4'-P energy: -24.473 bonds (distance) P-C4' energy: -18.850 flat angles C4'-P-C4' energy: -25.878 flat angles P-C4'-P energy: -19.572 tors. eta vs tors. theta energy: -47.882 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -597.414044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.414044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.674381 (E_RNA) where: Base-Base interactions energy: -433.403 where: short stacking energy: -166.158 Base-Backbone interact. energy: -0.005 local terms energy: -164.266276 where: bonds (distance) C4'-P energy: -28.558 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -52.235 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -599.775150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.775150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.840867 (E_RNA) where: Base-Base interactions energy: -435.031 where: short stacking energy: -163.486 Base-Backbone interact. energy: -0.413 local terms energy: -164.397249 where: bonds (distance) C4'-P energy: -29.380 bonds (distance) P-C4' energy: -28.301 flat angles C4'-P-C4' energy: -31.844 flat angles P-C4'-P energy: -23.795 tors. eta vs tors. theta energy: -51.078 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -603.854449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.854449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.026664 (E_RNA) where: Base-Base interactions energy: -434.152 where: short stacking energy: -168.608 Base-Backbone interact. energy: -0.004 local terms energy: -169.870372 where: bonds (distance) C4'-P energy: -29.191 bonds (distance) P-C4' energy: -28.070 flat angles C4'-P-C4' energy: -34.270 flat angles P-C4'-P energy: -26.407 tors. eta vs tors. theta energy: -51.932 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -582.544930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.544930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.824564 (E_RNA) where: Base-Base interactions energy: -434.560 where: short stacking energy: -161.876 Base-Backbone interact. energy: -0.337 local terms energy: -148.238433 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -27.177 flat angles C4'-P-C4' energy: -32.263 flat angles P-C4'-P energy: -20.041 tors. eta vs tors. theta energy: -46.277 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -578.939493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.939493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.421904 (E_RNA) where: Base-Base interactions energy: -433.704 where: short stacking energy: -167.074 Base-Backbone interact. energy: -0.002 local terms energy: -145.716206 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -21.217 flat angles C4'-P-C4' energy: -29.222 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -49.192 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -573.861421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.861421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.180494 (E_RNA) where: Base-Base interactions energy: -424.883 where: short stacking energy: -161.623 Base-Backbone interact. energy: -0.001 local terms energy: -149.296690 where: bonds (distance) C4'-P energy: -25.471 bonds (distance) P-C4' energy: -25.460 flat angles C4'-P-C4' energy: -29.053 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -46.897 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -558.775428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.775428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.185017 (E_RNA) where: Base-Base interactions energy: -416.477 where: short stacking energy: -154.891 Base-Backbone interact. energy: -0.006 local terms energy: -142.701996 where: bonds (distance) C4'-P energy: -16.988 bonds (distance) P-C4' energy: -29.394 flat angles C4'-P-C4' energy: -28.803 flat angles P-C4'-P energy: -20.890 tors. eta vs tors. theta energy: -46.627 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -566.835779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.835779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.237448 (E_RNA) where: Base-Base interactions energy: -427.894 where: short stacking energy: -167.627 Base-Backbone interact. energy: -0.002 local terms energy: -139.632170 where: bonds (distance) C4'-P energy: -27.980 bonds (distance) P-C4' energy: -17.279 flat angles C4'-P-C4' energy: -23.529 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -49.330 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -548.193184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.193184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.930353 (E_RNA) where: Base-Base interactions energy: -411.367 where: short stacking energy: -160.979 Base-Backbone interact. energy: -0.456 local terms energy: -137.107370 where: bonds (distance) C4'-P energy: -20.443 bonds (distance) P-C4' energy: -18.232 flat angles C4'-P-C4' energy: -31.929 flat angles P-C4'-P energy: -16.979 tors. eta vs tors. theta energy: -49.525 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -553.522056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.522056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.638857 (E_RNA) where: Base-Base interactions energy: -399.660 where: short stacking energy: -147.385 Base-Backbone interact. energy: -0.001 local terms energy: -153.977845 where: bonds (distance) C4'-P energy: -21.826 bonds (distance) P-C4' energy: -28.148 flat angles C4'-P-C4' energy: -29.765 flat angles P-C4'-P energy: -27.259 tors. eta vs tors. theta energy: -46.979 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) replica 1 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 14052441 moves confirmed later: 14252177 all moves confirmed: 28304618 percent of confirmed moves: 3.538077 current total energy: -574.668898 recalc. total energy: -574.668898 replica 5 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 15262623 moves confirmed later: 15497419 all moves confirmed: 30760042 percent of confirmed moves: 3.845005 current total energy: -561.189723 recalc. total energy: -561.189723 replica 2 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 13974453 moves confirmed later: 14168194 all moves confirmed: 28142647 percent of confirmed moves: 3.517831 current total energy: -578.164246 recalc. total energy: -578.164246 replica 7 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 15636931 moves confirmed later: 15870860 all moves confirmed: 31507791 percent of confirmed moves: 3.938474 current total energy: -536.965234 recalc. total energy: -536.965234 replica 4 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 14353086 moves confirmed later: 14561250 all moves confirmed: 28914336 percent of confirmed moves: 3.614292 current total energy: -529.591259 recalc. total energy: -529.591259 replica 10 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 15079654 moves confirmed later: 15313180 all moves confirmed: 30392834 percent of confirmed moves: 3.799104 current total energy: -544.211756 recalc. total energy: -544.211756 replica 6 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 14061825 moves confirmed later: 14265339 all moves confirmed: 28327164 percent of confirmed moves: 3.540895 current total energy: -491.350690 recalc. total energy: -491.350690 replica 3 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 14030241 moves confirmed later: 14228647 all moves confirmed: 28258888 percent of confirmed moves: 3.532361 current total energy: -488.396497 recalc. total energy: -488.396497 replica 8 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 14980786 moves confirmed later: 15210403 all moves confirmed: 30191189 percent of confirmed moves: 3.773899 current total energy: -485.851421 recalc. total energy: -485.851421 replica 9 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 15255101 moves confirmed later: 15478896 all moves confirmed: 30733997 percent of confirmed moves: 3.841750 current total energy: -493.148069 recalc. total energy: -493.148069 out arg RESULTS//1/H13-00737881_01 Time of doing 8000000 iterations: 5986.959 seconds